2-bromo-4-(hydroxymethyl)phenol

• ChemBase ID: 60153
• Molecular Formular: C7H7BrO2
• Molecular Mass: 203.03328
• Monoisotopic Mass: 201.96294146
• SMILES: c1cc(c(cc1CO)Br)O
• Canonical SMILES: OCc1ccc(c(c1)Br)O
• InChI: InChI=1S/C7H7BrO2/c8-6-3-5(4-9)1-2-7(6)10/h1-3,9-10H,4H2
• InChIKey: HAFQFRJTRZBJJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(hydroxymethyl)phenol
• IUPAC Traditional name: 2-bromo-4-(hydroxymethyl)phenol
• Synonyms: 2-Bromo-4-(hydroxymethyl)phenol; 3-Bromo-4-hydroxybenzyl alcohol; (3-Bromo-4-hydroxyphenyl)methanol; 3-Bromo-4-hydroxybenzyl alcohol; 3-溴-4-羟基苯甲醇

Database IDs

• CAS Number: 29922-56-3
• EC Number: 249-957-8
• MDL Number: MFCD00016869
• PubChem SID: 162025894
• PubChem CID: 121594

CALCULATED PROPERTIES

• Acid pKa: 8.094475
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6699873
• LogD (pH = 7.4): 1.5917383
• Log P: 1.6710833
• Molar Refractivity: 42.4776 cm^3
• Polarizability: 16.296597 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-132°C; 128-132°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%; 98%