4-chloro-3-methyl(2,6-2H2)phenol

• ChemBase ID: 134692
• Molecular Formular: C7H7ClO
• Molecular Mass: 142.58288
• Monoisotopic Mass: 142.01854252
• SMILES: c1cc(c(cc1O)C)Cl
• Canonical SMILES: Oc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3
• InChIKey: CFKMVGJGLGKFKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-methyl(2,6-^2H₂)phenol
• IUPAC Traditional name: 4-chloro-3-methyl(2,6-^2H₂)phenol
• Synonyms: 4-Chloro-m-cresol-2,6-d2; 4-Chloro-3-methylphenol-2,6-d2; 4-氯间甲酚-2,6-d2; 4-氯-3-甲基苯酚-2,6-d2

Database IDs

• CAS Number: 93951-72-5
• MDL Number: MFCD00143297
• PubChem SID: 162228968; 24881199
• PubChem CID: 16217390

CALCULATED PROPERTIES

• Acid pKa: 9.084607
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7870343
• LogD (pH = 7.4): 2.7783132
• Log P: 2.7871466
• Molar Refractivity: 37.8849 cm^3
• Polarizability: 14.568332 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-65 °C(lit.)
• Boiling Point: 235 °C(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3437
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 21/22-41-43-50
• Safety Statements: 26-36/37/39-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H317-H318-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• RID/ADR: UN 3437 6.1/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 144.56 by atom % calculation
• Linear Formula: ClC6D2H(CH3)OH

DETAILS

Sigma Aldrich - 588083

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.