(2-chloro-6-fluorophenyl)methanol

• ChemBase ID: 94476
• Molecular Formular: C7H6ClFO
• Molecular Mass: 160.5733432
• Monoisotopic Mass: 160.00912071
• SMILES: Clc1c(c(ccc1)F)CO
• Canonical SMILES: OCc1c(F)cccc1Cl
• InChI: InChI=1S/C7H6ClFO/c8-6-2-1-3-7(9)5(6)4-10/h1-3,10H,4H2
• InChIKey: ZZFCUESFXBCRSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-6-fluorophenyl)methanol
• IUPAC Traditional name: (2-chloro-6-fluorophenyl)methanol
• Synonyms: 2-fluoro-6-chlorobenzyl alcohol; 2-Chloro-6-fluorobenzyl alcohol; (2-Chloro-6-fluorophenyl)methanol; 2-Chloro-6-fluorobenzyl alcohol 99%; 2-Chloro-6-fluorobenzyl alcohol; 2-Chloro-6-fluorobenzylalcohol; 2-氯-6-氟苄醇

Database IDs

• CAS Number: 56456-50-9
• EC Number: 260-192-9
• MDL Number: MFCD00004608
• Beilstein Number: 1938353
• PubChem SID: 24851280; 162081130
• PubChem CID: 91868

CALCULATED PROPERTIES

• Acid pKa: 14.255985
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9526427
• LogD (pH = 7.4): 1.9526426
• Log P: 1.9526427
• Molar Refractivity: 37.8951 cm^3
• Polarizability: 14.404866 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-43 °C(lit.); 41-42°C; 42-44°C
• Flash Point: >110°C; >110°C(230°F); >113 °C; >235.4 °F

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: ClC6H3(F)CH2OH

DETAILS

Sigma Aldrich - 187623

Packaging
5, 25 g in glass bottle