[chloro(2H2)methyl]benzene

• ChemBase ID: 134926
• Molecular Formular: C7H7Cl
• Molecular Mass: 126.58348
• Monoisotopic Mass: 126.0236279
• SMILES: C(c1ccccc1)Cl
• Canonical SMILES: ClCc1ccccc1
• InChI: InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: KCXMKQUNVWSEMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [chloro(^2H₂)methyl]benzene
• IUPAC Traditional name: [chloro(^2H₂)methyl]benzene
• Synonyms: α-Chlorotoluene-α,α-d2; Benzyl-α,α-d2 chloride; α-氯甲苯-α,α-d2; 氯苄-α,α-d2

Database IDs

• MDL Number: MFCD00190383
• PubChem SID: 24882144; 162229201
• PubChem CID: 13000202

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.560488
• LogD (pH = 7.4): 2.560488
• Log P: 2.560488
• Molar Refractivity: 35.9249 cm^3
• Polarizability: 13.979102 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -43 °C(lit.)
• Boiling Point: 177-181 °C(lit.)
• Density: 1.117 g/mL at 25 °C
• Mass Shift: M+2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 128.56 by atom % calculation
• Linear Formula: C6H5CD2Cl

DETAILS

Sigma Aldrich - 614785

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.