(3,5-dichlorophenyl)methanol

• ChemBase ID: 69575
• Molecular Formular: C7H6Cl2O
• Molecular Mass: 177.02794
• Monoisotopic Mass: 175.97957017
• SMILES: C(c1cc(cc(c1)Cl)Cl)O
• Canonical SMILES: OCc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C7H6Cl2O/c8-6-1-5(4-10)2-7(9)3-6/h1-3,10H,4H2
• InChIKey: VSNNLLQKDRCKCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dichlorophenyl)methanol
• IUPAC Traditional name: benzenemethanol, 3,5-dichloro-
• Synonyms: 3,5-Dichlorobenzyl alcohol; 3,5-Dichlorobenzyl alcohol; (3,5-Dichlorophenyl)methanol; (3,5-dichlorophenyl)methanol; 3,5-二氯苯甲醇; 3,5-二氯苄醇

Database IDs

• CAS Number: 60211-57-6
• EC Number: 262-109-1
• MDL Number: MFCD00004634
• Beilstein Number: 1936389
• PubChem SID: 162035301; 24851172
• PubChem CID: 43236

CALCULATED PROPERTIES

• Acid pKa: 14.78307
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4139855
• LogD (pH = 7.4): 2.4139855
• Log P: 2.4139855
• Molar Refractivity: 42.4835 cm^3
• Polarizability: 16.56823 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-80°C; 76-82°C; 79-82 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: Cl2C6H3CH2OH

DETAILS

Sigma Aldrich - 188735

Packaging
25 g in poly bottle
5 g in glass bottle