(2,5-dichlorophenyl)methanol

• ChemBase ID: 145137
• Molecular Formular: C7H6Cl2O
• Molecular Mass: 177.02794
• Monoisotopic Mass: 175.97957017
• SMILES: c1cc(c(cc1Cl)CO)Cl
• Canonical SMILES: OCc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C7H6Cl2O/c8-6-1-2-7(9)5(3-6)4-10/h1-3,10H,4H2
• InChIKey: LCEIGNVIDJNUGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dichlorophenyl)methanol
• IUPAC Traditional name: (2,5-dichlorophenyl)methanol
• Synonyms: 2,5-Dichlorobenzyl alcohol; 2,5-Dichlorobenzyl alcohol; 2,5-二氯苯甲醇

Database IDs

• CAS Number: 34145-05-6
• EC Number: 251-850-6
• MDL Number: MFCD00004607
• Beilstein Number: 3240770
• PubChem SID: 162239347; 24851063
• PubChem CID: 118604

CALCULATED PROPERTIES

• Acid pKa: 14.615021
• 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: 16.567722 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; 79-80 °C(lit.)

Safety Information

• 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: 99%
• Linear Formula: Cl2C6H3CH2OH

DETAILS

Sigma Aldrich - 183601

Packaging
10, 50 g in poly bottle