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| CAS No.: | 70-70-2 | |||
|---|---|---|---|---|
| Name: | 4'-Hydroxypropiophenone | |||
| Article Data: | 72 | |||
| Molecular Structure: | ||||
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| Formula: | C9H10O2 | |||
| Molecular Weight: | 240.73 | |||
| Synonyms: | POP;Paroxon;Paroxypropion;Propiophenone,4'-hydroxy- (8CI);Propiophenone, p-hydroxy- (3CI);1-(4-Hydroxyphenyl)-1-propanone;1-(p-Hydroxyphenyl)-1-propanone;4-Propanoylphenol;4-Propionylphenol;Paroxypropione;B 360;Bio-fren;Ethyl 4-hydroxyphenyl ketone;Ethyl p-hydroxyphenyl ketone;Frenantol;Frenohypon;Frenon;Frenormon;H 365;Hypophenon;Hypostat;Ibiopopp;Mepal;NSC 2834;NSC 33949; | |||
| EINECS: | 200-743-2 | |||
| Density: | 1.104 g/cm3 | |||
| Melting Point: | 36-38 °C(lit.) | |||
| Boiling Point: | 299.3 °C at 760 mmHg | |||
| Flash Point: | 126.2 °C | |||
| Solubility: | 0.34 g/l (15 °C) in water | white powder | ||
| Hazard Symbols: |
 Xn,  Xi
|
|||
| Risk Codes: | 36/37/38 | |||
| Safety: | 37-24/25-36-26 | |||
| PSA: | 37.30000 | |||
| LogP: | 1.98490 | |||
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| Conditions | Yield |
|---|---|
| With trifluorormethanesulfonic acid at 0 - 20℃; for 1h; Friedel-Crafts acylation; regiospecific reaction; | 99% |
| With aluminium trichloride In dichloromethane Friedel-Crafts acylation; | 53% |
| man verseift das Propionat mit alkoh. Kalilauge; |
- 70-70-2
4-hydroxypropiophenone
| Conditions | Yield |
|---|---|
| With cerium (IV) sulfate tetrahydrate In methanol at 130℃; for 0.333333h; Temperature; Microwave irradiation; | 94% |
| Conditions | Yield |
|---|---|
| With hydrogen; nickel In isopropyl alcohol at 60℃; under 3102.9 Torr; 20-24 h; | 92% |
| With trifluoroacetic acid |
- 69405-03-4
4-{[(tert-butyl)(diphenyl)silyl]oxy}-3-methoxybenzaldehyde
- 134136-83-7
1-(4-{[tert-butyl(dimethyl)silyl]oxy}phenyl)propan-1-one
- 70-70-2
4-hydroxypropiophenone
| Conditions | Yield |
|---|---|
| With cerium (IV) sulfate tetrahydrate In methanol at 130℃; for 0.333333h; Microwave irradiation; chemoselective reaction; | 92% |
| Conditions | Yield |
|---|---|
| Stage #1: 4-Methoxypropiophenone With 1-n-butyl-3-methylimidazolim bromide at 220℃; under 9000.9 Torr; for 0.666667h; Inert atmosphere; Sealed tube; Microwave irradiation; Stage #2: With hydrogenchloride; water pH=1; | 90% |
| With hydrogen bromide; acetic acid In water at 100℃; for 18h; Heating / reflux; | 70% |
| With Pyridine hydrobromide at 240℃; for 0.25h; | 60% |
- 192067-89-3
1-(4-(prop-2-yn-1-yloxy)phenyl)propan-1-one
- 70-70-2
4-hydroxypropiophenone
| Conditions | Yield |
|---|---|
| With benzyltriethylammonium tetrathiomolybdate In acetonitrile at 28℃; for 19h; | 87% |
| With Pd-catalyst In water; N,N-dimethyl-formamide |
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- 70-70-2
4-hydroxypropiophenone
| Conditions | Yield |
|---|---|
| With C6H4MoNO7(1-)*C19H42N(1+); oxygen In water at 100℃; for 20h; Green chemistry; chemoselective reaction; | 81% |
| Conditions | Yield |
|---|---|
| With trifluorormethanesulfonic acid at 0 - 20℃; for 4.5h; Inert atmosphere; | 80% |
| With trifluorormethanesulfonic acid at 0 - 20℃; for 4.5h; | 80% |
| With aluminium trichloride In nitrobenzene at 30℃; for 24h; Fries rearrangement; | 60% |
| Conditions | Yield |
|---|---|
| Stage #1: propionic acid With trifluoromethylsulfonic anhydride at 20 - 60℃; Stage #2: phenol at 60℃; for 0.166667h; regiospecific reaction; | 80% |
| With zinc(II) chloride | |
| With boron trifluoride | |
| With PPA |
- 10342-83-3
4'-Bromopropiophenone
- 70-70-2
4-hydroxypropiophenone
| Conditions | Yield |
|---|---|
| With nickel(II) bromide trihydrate; water; 1-(2,2-diphenyl-2λ4,3λ4-[1,3,2]diazaborolo[4,5,1-ij]quinolin-1(2H)-yl)-3-phenylpropan-1-one; N-ethyl-N,N-diisopropylamine; 4,4'-di-tert-butyl-2,2'-bipyridine In dimethyl sulfoxide at 25℃; for 22h; Irradiation; | 80% |
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Chemistry
Molecule structure of Paroxypropione (CAS NO.70-70-2):
IUPAC Name: 1-(4-Hydroxyphenyl)propan-1-one
Molecular Formula: C9H10O2
Molecular Weight: 150.174500 g/mol
Melting Point: 36-38 °C(lit.)
Density: 1.104 g/cm3
Melting Point: 36-38 °C(lit.)
Boiling Point: 152-154 °C at 26 mm Hg(lit.)
Flash Point: >230 °F
Index of Refraction: 1.542
Molar Refractivity: 42.79 cm3
Molar Volume: 135.9 cm3
Surface Tension: 42.6 dyne/cm
Methanol Solubility: 0.1 g/mL, clear
Water Solubility: 0.34 g/l (15 °C)
XLogP3: 2
H-Bond Donor: 1
H-Bond Acceptor: 2
Rotatable Bond Count: 2
Tautomer Count: 7
Exact Mass: 150.06808
MonoIsotopic Mass: 150.06808
Topological Polar Surface Area: 37.3
Heavy Atom Count: 11
Canonical SMILES: CCC(=O)C1=CC=C(C=C1)O
InChI: InChI=1S/C9H10O2/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
InChIKey: RARSHUDCJQSEFJ-UHFFFAOYSA-N
EINECS: 202-815-9
Product Categories: Acetophenone Series; Aromatic Propiophenones (substituted); C9; Carbonyl Compounds; Ketones
Uses
Paroxypropione (CAS NO.70-70-2) is used as an intermediates of liquid crystals.
Toxicity Data With Reference
| 1. | ims-rbt TDLo:1600 mg/kg (female 15-30D post):TER | AOGNAX Archivio di Ostetricia e Ginecologia. 66 (1961),286. | ||
| 2. | orl-mus LD50:3 mg/kg | 85JDAH Organophosphorus Pesticides: Organic and Biological Chemistry Eto, M.,Cleveland, OH.: CRC Press, Inc.,1974,197. | ||
| 3. | ipr-mus LD50:200 mg/kg | NTIS** National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) AD277-689 . | ||
| 4. | scu-mus LD50:1130 µg/kg | AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 124 (1960),212. | ||
| 5. | par-frg LD50:91 mg/kg | AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 124 (1960),212. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Hazard Codes: 
Xn, 
Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 37-24/25-36-26
S37:Wear suitable gloves.
S24/25:Avoid contact with skin and eyes.
S36:Wear suitable protective clothing.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
WGK Germany: 3
RTECS: UH1925000
HS Code: 29145000
Hazardous Substances Data: 70-70-2(Hazardous Substances Data)
Poison by intraperitoneal, subcutaneous, and parenteral routes. An experimental teratogen. Other experimental reproductive effects. A flammable liquid. When heated to decomposition it emits acrid smoke and irritating fumes. See also KETONES.
Standards and Recommendations
DOT Classification: 3; Label: Flammable Liquid
Specification
Paroxypropione (CAS NO.70-70-2) is also named as 1-(4-Hydroxyphenyl)-1-propanone ; 1-(p-Hydroxyphenyl)-1-propanone ; 4-08-00-00441 (Beilstein Handbook Reference) ; 4-Hydroxypropiophenone ; 4-Propionylphenol ; AI3-03719 ; B 360 ; Ethyl p-hydroxyphenyl ketone ; Frenantol ; Frenohypon ; Frenon ; Frenormon ; H 365 ; Paroxipropiona ; Paroxipropiona [INN-Spanish] ; Paroxon ; Possipione ; Profenone ; Proxiphenon ; Sterofenon ; UNII-X9952001TG ; USAF EK-3302 ; p-Hydroxyphenyl-1-propanone ; p-Hydroxypropiophenone ; p-Oxypropiophenone ; p-Propionylphenol ; p-Propiophenol . Paroxypropione (CAS NO.70-70-2) is white powder. It is slightly soluble in water, soluble in boiling water, with alcohol, ether immiscibility.