(3-bromo-4-methoxyphenyl)methanol

• ChemBase ID: 286688
• Molecular Formular: C8H9BrO2
• Molecular Mass: 217.05986
• Monoisotopic Mass: 215.97859153
• SMILES: OCc1ccc(OC)c(Br)c1
• Canonical SMILES: OCc1ccc(c(c1)Br)OC
• InChI: InChI=1S/C8H9BrO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4,10H,5H2,1H3
• InChIKey: QOUYJSKYVZRGCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-4-methoxyphenyl)methanol
• IUPAC Traditional name: (3-bromo-4-methoxyphenyl)methanol
• Synonyms: (3-Bromo-4-methoxyphenyl)methanol; 3-Bromo-4-methoxybenzyl alcohol; 3-溴-4-甲氧基苯甲醇

Database IDs

• CAS Number: 38493-59-3
• MDL Number: MFCD01861398
• PubChem SID: 180672219
• PubChem CID: 13551346

CALCULATED PROPERTIES

• Acid pKa: 14.934558
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8169774
• LogD (pH = 7.4): 1.8169774
• Log P: 1.8169774
• Molar Refractivity: 46.9599 cm^3
• Polarizability: 18.16473 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-63°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 98%