2,6-bis(chloromethyl)-4-methylphenol

• ChemBase ID: 141086
• Molecular Formular: C9H10Cl2O
• Molecular Mass: 205.0811
• Monoisotopic Mass: 204.0108703
• SMILES: Cc1cc(c(c(c1)CCl)O)CCl
• Canonical SMILES: ClCc1cc(C)cc(c1O)CCl
• InChI: InChI=1S/C9H10Cl2O/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-3,12H,4-5H2,1H3
• InChIKey: NUSAOAJCGJSAIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(chloromethyl)-4-methylphenol
• IUPAC Traditional name: 2,6-bis(chloromethyl)-4-methylphenol
• Synonyms: 2,6-Bis(chloromethyl)-p-cresol; 2,6-Bis(chloromethyl)-4-methylphenol; 2,6-双(氯甲基)-对甲酚; 2,6-双(氯甲基)-4-甲酚

Database IDs

• CAS Number: 5862-32-8
• MDL Number: MFCD00060277
• PubChem SID: 162235321; 24884996
• PubChem CID: 22146

CALCULATED PROPERTIES

• Acid pKa: 9.266346
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3575122
• LogD (pH = 7.4): 3.3517535
• Log P: 3.3575861
• Molar Refractivity: 52.8139 cm^3
• Polarizability: 20.04204 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-83 °C

Safety Information

• RTECS: OX6600000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H10Cl2O

DETAILS

Sigma Aldrich - 668613

Packaging
10 g in glass bottle