(2,3-dichlorophenyl)methanol

• ChemBase ID: 150764
• Molecular Formular: C7H6Cl2O
• Molecular Mass: 177.02794
• Monoisotopic Mass: 175.97957017
• SMILES: c1cc(c(c(c1)Cl)Cl)CO
• Canonical SMILES: OCc1cccc(c1Cl)Cl
• InChI: InChI=1S/C7H6Cl2O/c8-6-3-1-2-5(4-10)7(6)9/h1-3,10H,4H2
• InChIKey: STVBVTWXWZMRPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dichlorophenyl)methanol
• IUPAC Traditional name: (2,3-dichlorophenyl)methanol
• Synonyms: 2,3-Dichlorobenzyl alcohol; (2,3-Dichlorophenyl)Methanol; 2,3-二氯苯甲醇

Database IDs

• CAS Number: 38594-42-2
• MDL Number: MFCD00238581
• PubChem SID: 162244924; 24874342
• PubChem CID: 228603

CALCULATED PROPERTIES

• Acid pKa: 14.640749
• 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: 16.599768 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-88 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: Cl2C6H3CH2OH

DETAILS

Sigma Aldrich - 523526

Packaging
5 g in glass bottle