[4-(chloromethyl)phenyl]methanol

• ChemBase ID: 151293
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: c1cc(ccc1CO)CCl
• Canonical SMILES: OCc1ccc(cc1)CCl
• InChI: InChI=1S/C8H9ClO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,10H,5-6H2
• InChIKey: OGALXJIOJZXBBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(chloromethyl)phenyl]methanol
• IUPAC Traditional name: [4-(chloromethyl)phenyl]methanol
• Synonyms: 4-(Chloromethyl)benzyl alcohol; [4-(chloromethyl)phenyl]methanol; 4-(氯甲基)苯甲基醇

Database IDs

• CAS Number: 16473-35-1
• MDL Number: MFCD03427011
• PubChem SID: 162245449; 24874535
• PubChem CID: 5107660

CALCULATED PROPERTIES

• Acid pKa: 15.004908
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7931381
• LogD (pH = 7.4): 1.7931381
• Log P: 1.7931381
• Molar Refractivity: 42.7408 cm^3
• Polarizability: 16.437973 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C; 58-60 °C(lit.)
• Hydrophobicity(logP): 1.666

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 2

Product Information

• Purity: 95%; 99%
• Linear Formula: ClCH2C6H4CH2OH

DETAILS

Sigma Aldrich - 526126

Packaging
1, 5 g in glass bottle