(3-chloro-4-methoxyphenyl)methanol

• ChemBase ID: 143183
• Molecular Formular: C8H9ClO2
• Molecular Mass: 172.60886
• Monoisotopic Mass: 172.02910721
• SMILES: COc1ccc(cc1Cl)CO
• Canonical SMILES: OCc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C8H9ClO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4,10H,5H2,1H3
• InChIKey: TZHJVLGDHRXGDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-4-methoxyphenyl)methanol
• IUPAC Traditional name: (3-chloro-4-methoxyphenyl)methanol
• Synonyms: (3-chloro-4-methoxyphenyl)methanol; 3-Chloro-4-methoxybenzyl alcohol; 3-氯-4-甲氧基苄醇

Database IDs

• CAS Number: 14503-45-8
• MDL Number: MFCD04124803
• PubChem SID: 162237404
• PubChem CID: 4312004

CALCULATED PROPERTIES

• Acid pKa: 14.920703
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6522695
• LogD (pH = 7.4): 1.6522695
• Log P: 1.6522695
• Molar Refractivity: 44.1419 cm^3
• Polarizability: 17.208162 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.274 g/mL at 25 °C
• Refractive Index: n20/D 1.566
• Hydrophobicity(logP): 1.646

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C8H9ClO2

DETAILS

Sigma Aldrich - 714933

Packaging
1 g in glass bottle