3-(hydroxymethyl)phenol

• ChemBase ID: 108233
• Molecular Formular: C7H8O2
• Molecular Mass: 124.13722
• Monoisotopic Mass: 124.0524295
• SMILES: OCc1cccc(O)c1
• Canonical SMILES: OCc1cccc(c1)O
• InChI: InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2
• InChIKey: OKVJCVWFVRATSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)phenol
• IUPAC Traditional name: 3-hydroxybenzyl alcohol
• Synonyms: 3-Hydroxybenzyl alcohol; 3-Hydroxybenzyl alcohol; M-HYDROXYBENZYL ALCOHOL; 3-(Hydroxymethyl)phenol; 3-羟基苯甲醇

Database IDs

• CAS Number: 620-24-6
• EC Number: 210-633-6
• MDL Number: MFCD00004643
• Beilstein Number: 2041500
• PubChem SID: 162093944; 24879038; 24895498
• PubChem CID: 102

CALCULATED PROPERTIES

• Acid pKa: 9.376442
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.90227336
• LogD (pH = 7.4): 0.89779687
• Log P: 0.90233076
• Molar Refractivity: 34.8548 cm^3
• Polarizability: 13.385654 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-72 °C; 69-72 °C(lit.); 69-72°C
• Boiling Point: ca 300°C dec.
• Density: 1.16

Safety Information

• RTECS: DA4796700
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/37/38-41
• Safety Statements: 26-36/39; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 98%; 99%
• Grade: purum
• Linear Formula: HOC6H4CH2OH

DETAILS

MP Biomedicals - 05206599

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H20601

Packaging
25, 100 g in poly bottle
5 g in glass bottle