4-chloro-2,6-dimethylphenol

• ChemBase ID: 108039
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: Cc1cc(Cl)cc(C)c1O
• Canonical SMILES: Clc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C8H9ClO/c1-5-3-7(9)4-6(2)8(5)10/h3-4,10H,1-2H3
• InChIKey: VWYKSJIPZHRLNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,6-dimethylphenol
• IUPAC Traditional name: phenol, 4-chloro-2,6-dimethyl-
• Synonyms: 4-Chloro-2,6-xylenol; 4-Chloro-2,6-dimethylphenol; 4-CHLORO-2,6-XYLENOL; 4-氯-2,6-二甲基苯酚

Database IDs

• CAS Number: 1123-63-3
• EC Number: 214-376-0
• MDL Number: MFCD00020138
• Beilstein Number: 1908282
• PubChem SID: 162095111
• PubChem CID: 70747

CALCULATED PROPERTIES

• Polarizability: 16.321558 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 9.692706
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3005402
• LogD (pH = 7.4): 3.298372
• Log P: 3.3005679
• Molar Refractivity: 42.9261 cm^3

PROPERTIES

Physical Property

• Melting Point: 80-83°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%

DETAILS

MP Biomedicals - 05205840

MP Biomedicals Rare Chemical collection