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| CAS No.: | 586-89-0 |
|---|---|
| Name: | 4-Acetylbenzoic acid |
| Article Data: | 136 |
| Molecular Structure: | |
|
|
|
| Formula: | C9H8O3 |
| Molecular Weight: | 164.161 |
| Synonyms: | Benzoicacid, p-acetyl- (6CI,7CI,8CI);4-(1-Oxoethyl)benzoic acid;4-Carboxyacetophenone;NSC 16644;p-Acetylbenzoic acid;p-Carboxyacetophenone;Benzoicacid, 4-acetyl-; |
| EINECS: | 209-588-5 |
| Density: | 1.229 g/cm3 |
| Melting Point: | 208-210 °C(lit.) |
| Boiling Point: | 339.9 °C at 760 mmHg |
| Flash Point: | 173.6 °C |
| Solubility: | soluble in water |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38-37/38-36 |
| Safety: | 37/39-26-36 |
| PSA: | 54.37000 |
| LogP: | 1.58740 |
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Chemistry
Molecule structure of 4-Acetylbenzoic acid (CAS NO.586-89-0):
IUPAC Name: 4-Acetylbenzoic acid
Molecular Weight: 164.15802 g/mol
Molecular Formula: C9H8O3
Melting Point: 208-210 °C(lit.)
Index of Refraction: 1.56
Molar Refractivity: 43.21 cm3
Molar Volume: 133.4 cm3
Surface Tension: 49.7 dyne/cm
Density: 1.229 g/cm3
Flash Point: 173.6 °C
Enthalpy of Vaporization: 61.57 kJ/mol
Boiling Point: 339.9 °C at 760 mmHg
Vapour Pressure: 3.45E-05 mmHg at 25 °C
Water Solubility: soluble
XLogP3: 1.6
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 2
Tautomer Count: 2
Exact Mass: 164.047344
MonoIsotopic Mass: 164.047344
Topological Polar Surface Area: 54.4
Heavy Atom Count: 12
Canonical SMILES: CC(=O)C1=CC=C(C=C1)C(=O)O
InChI: InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12)
InChIKey: QBHDSQZASIBAAI-UHFFFAOYSA-N
EINECS: 209-588-5
Product Categories: Drug Intermediates;Aromatic Acetophenones & Derivatives (substituted);Benzoic acid;Benzoic Acids (Building Blocks for Liquid Crystals);Bifunctional Compounds (Building Blocks for Liquid Crystals);Building Blocks for Liquid Crystals;Functional Materials
Safety Profile
Hazard Codes: 
Xi
Risk Statements: 36/37/38-37/38-36
R36/37/38:Irritating to eyes, respiratory system and skin.
R37/38:Irritating to respiratory system and skin.
R36:Irritating to eyes.
Safety Statements: 37/39-26-36
S37/39:Wear suitable gloves and eye/face protection.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
WGK Germany: 3
HS Code: 29183000
Specification
4-Acetylbenzoic acid (CAS NO.586-89-0) is also named as benzoic acid, 4-acetyl- ; 4-Acetyl-benzoic acid ; 4'-Carboxyacetohenone ; Acetophenone-4'-carboxylic acid ; Acetophenone-4-carboxylic acid . 4-Acetylbenzoic acid (CAS NO.586-89-0) is white to light yellow crystal powder.