2-[4-(hydroxymethyl)phenyl]acetic acid

• ChemBase ID: 89489
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: O=C(Cc1ccc(cc1)CO)O
• Canonical SMILES: OCc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C9H10O3/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4,10H,5-6H2,(H,11,12)
• InChIKey: FWZBPBKAANKOJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(hydroxymethyl)phenyl]acetic acid
• IUPAC Traditional name: [4-(hydroxymethyl)phenyl]acetic acid
• Synonyms: 4-(Hydroxymethyl)phenylacetic acid; 4-(Carboxymethyl)benzyl alcohol; 4-(Hydroxymethyl)phenylacetic acid 98%; 4-(羟甲基)苯醋酸

Database IDs

• CAS Number: 73401-74-8
• MDL Number: MFCD00065692
• PubChem SID: 162076369; 24881002
• PubChem CID: 3283498

CALCULATED PROPERTIES

• Acid pKa: 4.284482
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.39543775
• LogD (pH = 7.4): -2.1305928
• Log P: 0.8436443
• Molar Refractivity: 44.1815 cm^3
• Polarizability: 16.99113 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-134 °C(lit.); 131-134°C; 131-134°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: HOCH2C6H4CH2CO2H

DETAILS

Sigma Aldrich - 579610

Packaging
1, 5 g in glass bottle