2-chloro-1-phenylethan-1-ol

• ChemBase ID: 302394
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: c1ccc(cc1)C(CCl)O
• Canonical SMILES: ClCC(c1ccccc1)O
• InChI: InChI=1S/C8H9ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6H2
• InChIKey: XWCQSILTDPAWDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-phenylethan-1-ol
• IUPAC Traditional name: 2-chloro-1-phenylethanol
• Synonyms: alpha-(Chloromethyl)benzyl alcohol; (±)-2-Chloro-1-phenylethanol; (±)-2-氯-1-苯基乙醇

Database IDs

• CAS Number: 1674-30-2
• EC Number: 216-816-7
• MDL Number: MFCD01075658
• Beilstein Number: 907322

CALCULATED PROPERTIES

• Acid pKa: 13.633175
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.930153
• LogD (pH = 7.4): 1.9301527
• Log P: 1.930153
• Molar Refractivity: 41.8874 cm^3
• Polarizability: 16.441723 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110-112°C/5mm
• Flash Point: >110°C(230°F)
• Density: 1.193
• Refractive Index: 1.5500

Safety Information

• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 9-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%