[3-(hydroxymethyl)phenyl]methanol

• ChemBase ID: 148766
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: c1cc(cc(c1)CO)CO
• Canonical SMILES: OCc1cccc(c1)CO
• InChI: InChI=1S/C8H10O2/c9-5-7-2-1-3-8(4-7)6-10/h1-4,9-10H,5-6H2
• InChIKey: YWMLORGQOFONNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(hydroxymethyl)phenyl]methanol
• IUPAC Traditional name: 1,3-benzenedimethanol
• Synonyms: m-Xylene-α,α′-diol; 1,3-Benzenedimethanol; 1,3-Bis(hydroxymethyl)benzene; m-Xylene-alpha,alpha'-diol; 间二甲苯-α,α′-二醇; 1,3-苯二甲醇

Database IDs

• CAS Number: 626-18-6
• EC Number: 210-934-2
• MDL Number: MFCD00004649
• Beilstein Number: 1562398
• PubChem SID: 162242941; 24851768
• PubChem CID: 69374

CALCULATED PROPERTIES

• Acid pKa: 14.677481
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.43854627
• LogD (pH = 7.4): 0.43854627
• Log P: 0.43854627
• Molar Refractivity: 39.6898 cm^3
• Polarizability: 15.2356415 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-60 °C(lit.); 56-60°C
• Boiling Point: 154-159 °C/13 mmHg(lit.); 154-159°C/13mm

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%
• Linear Formula: C6H4(CH2OH)2

DETAILS

Sigma Aldrich - 196533

Packaging
10 g in glass bottle