2-chloro-4,5-dimethylphenol

• ChemBase ID: 301891
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: Cc1cc(c(cc1C)Cl)O
• Canonical SMILES: Cc1cc(Cl)c(cc1C)O
• InChI: InChI=1S/C8H9ClO/c1-5-3-7(9)8(10)4-6(5)2/h3-4,10H,1-2H3
• InChIKey: PSOJLBXHRBFLLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,5-dimethylphenol
• IUPAC Traditional name: 2-chloro-4,5-dimethylphenol
• Synonyms: 6-Chloro-3,4-xylenol; 2-Chloro-4,5-dimethylphenol; 2-氯-4,5-二甲基苯酚

Database IDs

• CAS Number: 1124-04-5
• EC Number: 214-386-5
• MDL Number: MFCD00002173
• Beilstein Number: 2042057

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.2604268
• Log P: 3.3005679
• Molar Refractivity: 42.9261 cm^3
• Polarizability: 16.34189 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 8.41092
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3000386

PROPERTIES

Physical Property

• Melting Point: 70-72°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%