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Basic Information

Molecular Structure:
CAS No.:	535-80-8
Name:	3-Chlorobenzoic acid
Article Data:	361

Formula:	C₇H₅ClO₂
Molecular Weight:	156.569
Synonyms:	Benzoicacid, m-chloro- (8CI);NSC 8443;m-Chlorobenzoic acid;
EINECS:	208-618-4
Density:	1.374 g/cm³
Melting Point:	153-157 °C(lit.)
Boiling Point:	281.3 °C at 760 mmHg
Flash Point:	123.9 °C
Solubility:	Insoluble in water
Appearance:	white to light yellow crystal powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	37.30000
LogP:	2.03820

Synthetic route

: 587-04-2
3-Chlorobenzaldehyde

: 535-80-8
3-chlorobenzoate

Conditions

Conditions	Yield
With cobalt(II) 2,9,16,23-phthalocyanine tetrasulfonic acid In water; acetonitrile at 20℃; under 760.051 Torr; for 150h; UV-irradiation;	100%
With sodium perborate In acetic acid for 1.5h; steam bath;	95%
With dihydrogen peroxide; 7-(trifluoromethyl)-1,10-ethyleneisoalloxazinium chloride In water; acetonitrile at 85℃; for 18h;	94%

: {iron(triphenylphosphine oxide)4}(ClO43)2

A: {((C6H5)3PO)4FeOOFe(OP(C6H5)3)4(H2O)2}(4+)*4ClO4(1-)={((C6H5)3PO)4FeOOFe(OP(C6H5)3)4(H2O)2}(ClO4)4

B: 535-80-8
3-chlorobenzoate

Conditions

Conditions	Yield
With m-ClC6H4C(O)OOH In acetonitrile to soln. of Fe complex was added oxygenating agent (5-fold excess) and stirred for 30 min (H2O2 required several h for completion); soln. added slowly to great excess of ether, purple ppt. was formed; ppt. filtered, washed with ether and dried over BaSO4 or P2O5 in vac. for several days; elem. anal.;	A 93% B 100%

: 873-63-2
m-chlorobenzyl alcohol

: 535-80-8
3-chlorobenzoate

Conditions

Conditions	Yield
With Oxone; potassium bromide In water; acetonitrile at 20℃; for 24h; Reagent/catalyst; Solvent;	99%
With oxygen; sodium t-butanolate; 1,3-bis[(2,6-diisopropyl)phenyl]imidazolinium chloride In dichloromethane at 20℃; for 30h; Reagent/catalyst; Molecular sieve;	95%
With sodium hydroxide; benzyltrimethylazanium tribroman-2-uide In water at 70℃; for 17h;	94%

: 108-41-8
1-chloro-3-methylbenzene

: 535-80-8
3-chlorobenzoate

Conditions

Conditions	Yield
With sulfuric acid; ozone; acetic acid; cerium(III) acetate at 16℃; for 1.25h;	98%
With oxygen; Langlois reagent In acetonitrile at 25℃; for 12h; Irradiation; Green chemistry;	92%
With copper(l) iodide; oxygen; nitric acid at 160℃; under 11251.1 - 18751.9 Torr; for 4.7h; Autoclave;	86.5%

: 120121-01-9, 135145-34-5, 6939-95-3
1-(m-Chlorophenyl)ethanol

: 535-80-8
3-chlorobenzoate

Conditions

Conditions	Yield
With sodium nitrate; water; oxygen In dimethyl sulfoxide at 130℃; for 24h;	98%
With oxygen; sodium t-butanolate; 1,3-bis[(2,6-diisopropyl)phenyl]imidazolinium chloride In dichloromethane at 20℃; for 30h; Reagent/catalyst; Molecular sieve;	83%
With Iron(III) nitrate nonahydrate; iodine; oxygen; dimethyl sulfoxide at 130℃; under 750.075 Torr; for 12h; Sealed tube; Green chemistry;	67%
With Iron(III) nitrate nonahydrate; iodine; oxygen In dimethyl sulfoxide at 130℃; for 12h; Sealed tube;	67%

: 937-14-4
3-chloro-benzenecarboperoxoic acid

: 535-80-8
3-chlorobenzoate

Conditions

Conditions	Yield
With 2,3-dicarboxyanthraquinone; oxygen In methanol for 24h; Irradiation;	97%
With KO2 Mechanism;	95%
With 2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecin; superoxide Mechanism; Product distribution; further reagent: superoxide, H2O;	95%

: 766-84-7
3-chloro-benzonitrile

: 535-80-8
3-chlorobenzoate

Conditions

Conditions	Yield
With benzene-1,2-dicarboxylic acid for 0.666667h; microwave-irradiation;	97%
With potassium hydroxide In ethylene glycol at 170℃; for 7h;

: 2905-65-9
methyl 3-chlorobenzoate

: 535-80-8
3-chlorobenzoate

Conditions

Conditions	Yield
With sodium hydroxide In N,N-dimethyl-formamide for 0.5h; Ambient temperature;	96%
With potassium hydroxide In toluene at 150℃; for 0.166667h; microwave irradiation;	96%
With potassium hydroxide In methanol at 35℃; for 0.0833333h;	86%
hydrolysis;
With selenium; sodium tetrahydroborate 1.) DMF, 80-90 deg C, 3 h, 2.) acidification; Yield given. Multistep reaction;

: 3-Chloro-benzoic acid 3-methyl-but-2-enyl ester

: 535-80-8
3-chlorobenzoate

Conditions

Conditions	Yield
With methoxybenzene In toluene for 12h; Heating;	96%

: 3-Chloro-benzoic acid (E)-3-phenyl-allyl ester

: 535-80-8
3-chlorobenzoate

Conditions

Conditions	Yield
With methoxybenzene In toluene for 10h; Heating;	96%

Raw Materials

495-69-2

56-23-5

108-86-1

Downstream Products

873-63-2

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Standards and Recommendations

3-Chlorobenzoic acid composition
Content ≥99%
WATER ≤0.5%

Specification

The Benzoicacid, 3-chloro-, with the CAS registry number 535-80-8, is also known as m-Chlorobenzoic acid. It belongs to the product categories of Fine Chemical & Intermediates; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Organics; Nitrile; Organic acids; C7; Carbonyl Compounds; Carboxylic Acids. Its EINECS number is 208-618-4. This chemical's molecular formula is C₇H₅ClO₂and molecular weight is 156.57. What's more, its systematic name is 3-chlorobenzoic acid. Its classification code is Drug / Therapeutic Agent. It should be sealed and stored in a cool, ventilated and dry place. Moreover, it should be protected from oxides, heat and fire. It is incompatible with strong oxidizing agents. It is used as an intermediate for the synthesis of organic compounds including pharmaceuticals and dyes.

Physical properties of Benzoicacid, 3-chloro- are: (1)ACD/LogP: 2.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.24; (4)ACD/LogD (pH 7.4): -0.11; (5)ACD/BCF (pH 5.5): 2.05; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 19.59; (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: 1.583; (14)Molar Refractivity: 38.07 cm³; (15)Molar Volume: 113.9 cm³; (16)Polarizability: 15.09×10^-24cm³; (17)Surface Tension: 51.5 dyne/cm; (18)Density: 1.374 g/cm³; (19)Flash Point: 123.9 °C; (20)Enthalpy of Vaporization: 54.93 kJ/mol; (21)Boiling Point: 281.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00171 mmHg at 25°C.

Preparation of Benzoicacid, 3-chloro-: this chemical can be prepared by 3-chloro-benzaldehyde by heating. This reaction will need reagents 30% H₂O₂, SeO₂ and solvent tetrahydrofuran with the reaction time of 6 hours. The yield is about 93%.

Benzoicacid, 3-chloro- can be prepared by 3-chloro-benzaldehyde by heating

Uses of Benzoicacid, 3-chloro-: it can be used to produce 3-chloro-benzoic acid phenacyl ester by heating. It will need reagents Na₂CO₃, H₂O and solvent ethanol with the reaction time of 2 hours. The yield is about 92%.

Benzoicacid, 3-chloro- can be used to produce 3-chloro-benzoic acid phenacyl ester by heating

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. 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.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1cc(Cl)ccc1
(2)Std. InChI: InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
(3)Std. InChIKey: LULAYUGMBFYYEX-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	intraperitoneal	750mg/kg (750mg/kg)		Bollettino Chimico Farmaceutico. Vol. 112, Pg. 53, 1973.