methyl 4-(hydroxymethyl)benzoate

• ChemBase ID: 150566
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: COC(=O)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C9H10O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5,10H,6H2,1H3
• InChIKey: VBWFYEFYHJRJER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(hydroxymethyl)benzoate
• IUPAC Traditional name: methyl 4-(hydroxymethyl)benzoate
• Synonyms: 4-(Hydroxymethyl)benzoic acid methyl ester; Methyl (4-hydroxymethyl)benzoate; Methyl 4-(hydroxymethyl)benzoate; 4-羟甲基苯甲酸甲酯; 4-(羟甲基)苯甲酸甲酯

Database IDs

• CAS Number: 6908-41-4
• EC Number: 230-017-0
• MDL Number: MFCD00009984
• PubChem SID: 162244727; 24856142
• PubChem CID: 81325

CALCULATED PROPERTIES

• Acid pKa: 14.843325
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.209373
• LogD (pH = 7.4): 1.209373
• Log P: 1.209373
• Molar Refractivity: 44.8992 cm^3
• Polarizability: 17.212318 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-52°C; 47-50 °C(lit.)
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 99%
• Linear Formula: HOCH2C6H4CO2CH3

DETAILS

Sigma Aldrich - 266477

Packaging
1, 10 g in glass bottle