CAS No.598-78-7,2-Chloropropionic acid Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	598-78-7
Name:	2-Chloropropionic acid
Article Data:	66

Formula:	C₃H₅ClO₂
Molecular Weight:	108.525
Synonyms:	Propionicacid, 2-chloro- (7CI,8CI);Propionic acid, a-chloro- (4CI);(RS)-2-Chloropropanoic acid;(RS)-2-Chloropropionic acid;(RS)-a-Chloropropionic acid;2-Chloropropanoic acid;2-Chloropropionic acid;DL-2-Chloropropionic acid;NSC173;NSC 401806;a-Chloropropionic acid;
EINECS:	209-952-3
Density:	1.285 g/cm³
Melting Point:	-12--14 °C
Boiling Point:	188.983 °C at 760 mmHg
Flash Point:	68.095 °C
Solubility:	soluble in water
Appearance:	colourless liquid
Hazard Symbols:	C
Risk Codes:	21/22-35
Safety:	23-26-28A-36/37/39-45
Transport Information:	UN 2511 8/PG 3
PSA:	37.30000
LogP:	0.69830

Synthetic route

: 26910-40-7
1-chloroethyl phenyl sulfoxide

: 124-38-9
carbon dioxide

: 598-78-7
(R,S)-2-chloropropionic acid

Conditions

Conditions	Yield
Stage #1: 1-chloroethyl phenyl sulfoxide With cyclohexylmagnesiumchloride In tetrahydrofuran; toluene at -78℃; for 0.166667h; Inert atmosphere; Stage #2: carbon dioxide In tetrahydrofuran; toluene at -78℃; for 3h;	100%

: 683-50-1
2-chloropropanal

: 598-78-7
(R,S)-2-chloropropionic acid

Conditions

Conditions	Yield
With 4H3N4H(1+)CuMo6O18(OH)6(4-); water; oxygen; sodium carbonate at 50℃; under 760.051 Torr; for 12h;	99%
With C4H11FeMo6NO24(3-)*3C16H36N(1+); water; oxygen; sodium carbonate at 50℃; under 760.051 Torr; for 8h; Green chemistry;	97%
With sodium chlorite; sodium dihydrogenphosphate In water; tert-butyl alcohol for 1.5h;

: 802294-64-0
propionic acid

: 598-78-7
(R,S)-2-chloropropionic acid

Conditions

Conditions	Yield
With sulfuric acid; chlorine; propionic acid anhydride at 130℃; under 760.051 Torr; for 3h; Time;	97.22%
Stage #1: propionic acid With phosphorus trichloride at 160℃; Stage #2: With trichloroisocyanuric acid at 160℃;	76%
Chlorierung;

: 598-79-8
2-Chloroacrylic acid

: 598-78-7
(R,S)-2-chloropropionic acid

Conditions

Conditions	Yield
With phenylsilane; C12H23N2O2P In tetrahydrofuran at 23℃; for 2h;	91%

: 78-89-7
2-chloro-1-propanol

: 598-78-7
(R,S)-2-chloropropionic acid

Conditions

Conditions	Yield
With potassium phosphate; carbon dioxide; CrH6Mo6O24(3-)3H3N3H(1+) In dimethyl sulfoxide at 80℃; under 750.075 Torr; for 24h; Green chemistry;	87%

: 302-72-7
rac-Ala-OH

: 598-78-7
(R,S)-2-chloropropionic acid

Conditions

Conditions	Yield
With pyridinium polyhydrogen fluoride; potassium chloride; sodium nitrite for 72h; Ambient temperature;	74%
With nitric acid folgendes Erwaermen mit konz.HCl;

: 802294-64-0
propionic acid

A: 75-99-0
2,2-Dichloropropionic acid

B: 598-78-7
(R,S)-2-chloropropionic acid

Conditions

Conditions	Yield
With chlorine; pyrographite; propionic acid anhydride at 130℃; under 760.051 Torr; for 2.5h;	A 10.47% B 68.23%

: 148586-45-2
2-Chloro-2-(toluene-4-sulfinyl)-propionic acid

: 598-78-7
(R,S)-2-chloropropionic acid

Conditions

Conditions	Yield
With ethylmagnesium bromide In tetrahydrofuran at -78℃; for 0.166667h;	67%
With ethylmagnesium bromide; water; ammonium chloride 1.) THF, -78 deg C, 10 min; Yield given. Multistep reaction;

: 802294-64-0
propionic acid

A: 590-92-1
3-Bromopropionic acid

B: 107-94-8
chloropropionic acid

C: 598-72-1
2-Bromopropionic acid

D: 598-78-7
(R,S)-2-chloropropionic acid

Conditions

Conditions	Yield
With hydrogenchloride; oxygen; potassium bromide; sodium nitrite In chloroform; water at 40℃; under 760.051 Torr; for 18h; Sealed tube; Irradiation;	A 65% B n/a C 23% D n/a

...Expand

: 1617-17-0
2-chlorpropionitrile

A: 27816-36-0
2-Chloropropionamide

B: 598-78-7
(R,S)-2-chloropropionic acid

Conditions

Conditions	Yield
at 30℃; for 1.5h; Rhodococcus sp. (SP 361), pH 7;	A 8% B 43%

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Consensus Reports

Reported in EPA TSCA Inventory.

Standards and Recommendations

ACGIH TLV: TWA 0.1 ppm (skin) 85INA8 Documentation of the Threshold Limit Values and Biological Exposure Indices 5 (1986),136(89).
DOT Classification: 8; Label: Corrosive

Specification

The Propanoic acid,2-chloro-, with the CAS registry number 598-78-7, is also known as alpha-Chloropropionic acid. It belongs to the product categories of Organic acids; C1 to C5; Carbonyl Compounds; Carboxylic Acids. Its EINECS number is 209-952-3. This chemical's molecular formula is C₃H₅ClO₂ and molecular weight is 108.52. What's more, its systematic name is 2-chloropropanoic acid. It is a neurotoxin. It is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place. It is mainly used to manufacture pesticide herbicides.

Physical properties of Propanoic acid,2-chloro- are: (1)ACD/LogP: 0.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.22; (4)ACD/LogD (pH 7.4): -3.37; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.441; (14)Molar Refractivity: 22.31 cm³; (15)Molar Volume: 84.4 cm³; (16)Polarizability: 8.84×10^-24cm³; (17)Surface Tension: 37.6 dyne/cm; (18)Density: 1.285 g/cm³; (19)Flash Point: 68.1 °C; (20)Enthalpy of Vaporization: 46.87 kJ/mol; (21)Boiling Point: 189 °C at 760 mmHg; (22)Vapour Pressure: 0.26 mmHg at 25°C.

Preparation of Propanoic acid,2-chloro-: this chemical can be prepared by alanine at the ambient temperature. This reaction will need reagents pyridinium polyhydrogen fluoride, KCl, NaNO₂. The yield is about 74%.

Propanoic acid,2-chloro- can be prepared by alanine at the ambient temperature

Uses of Propanoic acid,2-chloro-: it can be used to produce 2-chloro-propionic acid 1-ethoxy-ethyl ester at the temperature of 5 - 10 °C. It will need reagent cupric bromide and solvent diethyl ether with the reaction time of 3 hours. The yield is about 75%.

Propanoic acid,2-chloro- can be used to produce 2-chloro-propionic acid 1-ethoxy-ethyl ester at the temperature of 5 - 10 °C

When you are using this chemical, please be cautious about it as the following:
It is harmful in contact with skin and if swallowed. It can cause severe burns. You should not breathe gas/fumes/vapour/spray. After contact with skin, you must wash immediately with plenty of water. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: ClC(C(=O)O)C
(2)Std. InChI: InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)
(3)Std. InChIKey: GAWAYYRQGQZKCR-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
guinea pig	LD50	skin	126mg/kg (126mg/kg)		"Documentation of the Threshold Limit Values and Biological Exposure Indices," 5th ed., Cincinnati, OH, American Conference of Governmental Industrial Hygienists, Inc., 1986Vol. 5, Pg. 136(89), 1986.
mouse	LD50	oral	400mg/kg (400mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD KIDNEY, URETER, AND BLADDER: HEMATURIA SKIN AND APPENDAGES (SKIN): HAIR: OTHER	National Technical Information Service. Vol. OTS0555355.
rat	LD50	oral	800mg/kg (800mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD KIDNEY, URETER, AND BLADDER: HEMATURIA SKIN AND APPENDAGES (SKIN): HAIR: OTHER	National Technical Information Service. Vol. OTS0555355.