(2,6-dichlorophenyl)methanol

• ChemBase ID: 89444
• Molecular Formular: C7H6Cl2O
• Molecular Mass: 177.02794
• Monoisotopic Mass: 175.97957017
• SMILES: Clc1c(c(ccc1)Cl)CO
• Canonical SMILES: OCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C7H6Cl2O/c8-6-2-1-3-7(9)5(6)4-10/h1-3,10H,4H2
• InChIKey: WKKHCCZLKYKUDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-dichlorophenyl)methanol
• IUPAC Traditional name: benzenemethanol, 2,6-dichloro-
• Synonyms: 2,6-Dichlorobenzyl alcohol 97%; 2,6-Dichlorobenzyl alcohol; 2,6-Dichlorobenzyl alcohol; (2,6-Dichlorophenyl)methanol; 2,6-二氯苯甲醇; 2,6-二氯苄醇

Database IDs

• CAS Number: 15258-73-8
• EC Number: 239-300-3
• MDL Number: MFCD00004609
• Beilstein Number: 1938356
• PubChem SID: 162076324; 24846522
• PubChem CID: 27156

CALCULATED PROPERTIES

• Acid pKa: 14.4540825
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4139855
• LogD (pH = 7.4): 2.4139853
• Log P: 2.4139855
• Molar Refractivity: 42.4835 cm^3
• Polarizability: 16.578264 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-97°C; 95-99°C; 96-98 °C(lit.)
• Boiling Point: 150°C/25mm

Safety Information

• Storage Warning: Irritant
• RTECS: DO0900000
• 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%; 98%; 99%
• Linear Formula: Cl2C6H3CH2OH

DETAILS

Sigma Aldrich - 100293

Packaging
10, 25 g in glass bottle