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| CAS No.: | 1821-12-1 |
|---|---|
| Name: | 4-Phenylbutyric acid |
| Molecular Structure: | |
 |
|
| Formula: | C10H12O2 |
| Molecular Weight: | 164.20 |
| Synonyms: | Butyricacid, 4-phenyl- (8CI);Butyric acid, g-phenyl- (3CI);4-Phenyl-n-butyric acid;Benzenebutanoic acid;Benzenebutyric acid;NSC 295;g-Phenylbutanoic acid;g-Phenylbutyric acid;w-Phenylbutanoic acid; |
| EINECS: | 217-341-8 |
| Density: | 1.095 g/cm3 |
| Melting Point: | 49-51 °C(lit.) |
| Boiling Point: | 290.7 °C at 760 mmHg |
| Flash Point: | 187.9 °C |
| Solubility: | water: 5.3 g/L at 40 °C |
| Appearance: | white to slightly yellowish crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25-36-26 |
| Transport Information: | |
| PSA: | 37.30000 |
| LogP: | 2.09390 |
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Molecule structure of 4-Phenylbutyric acid (CAS NO.1821-12-1):
IUPAC Name: 4-Phenylbutanoic acid
Molecular Weight: 164.20108 g/mol
Molecular Formula: C10H12O2
Melting Point: 49-51 °C(lit.)
Index of Refraction: 1.534
Molar Refractivity: 46.63 cm3
Molar Volume: 149.8 cm3
Surface Tension: 43.6 dyne/cm
Density: 1.095 g/cm3
Flash Point: 187.9 °C
Enthalpy of Vaporization: 55.99 kJ/mol
Boiling Point: 290.7 °C at 760 mmHg
Vapour Pressure: 0.000934 mmHg at 25 °C
Water Solubility: 5.3 g/L at 40 °C
XLogP3: 2.4
H-Bond Donor: 1
H-Bond Acceptor: 2
Rotatable Bond Count: 4
Exact Mass: 164.08373
MonoIsotopic Mass: 164.08373
Topological Polar Surface Area: 37.3
Heavy Atom Count: 12
Canonical SMILES: C1=CC=C(C=C1)CCCC(=O)O
InChI: InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
InChIKey: OBKXEAXTFZPCHS-UHFFFAOYSA-N
EINECS: 217-341-8
Product Categories: Pharmaceutical Raw Materials;Organic acids;C10;Carbonyl Compounds;Carboxylic Acids
4-Phenylbutyric acid (CAS NO.1821-12-1) is used for the synthesis of dyes. It is also used as the intermediate of drug synthesis.
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 22-24/25-36-26
S22:Do not breathe dust.
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
Hazard Note: Irritant
HS Code: 29163900
4-Phenylbutyric acid (CAS NO.1821-12-1) is also named as 1-Phenylbutyric acid ; 4-Phenylbutyric acid ; AI3-12065 ; Benzenebutyric acid ; NSC 295 ; gamma-Phenylbutyric acid ; omega-Phenylbutanoic acid . 4-Phenylbutyric acid (CAS NO.1821-12-1) is white to slightly yellowish crystalline powder.
