1-[chloro(2H2)methyl](2H5)benzene

• ChemBase ID: 148768
• Molecular Formular: C7H7Cl
• Molecular Mass: 126.58348
• Monoisotopic Mass: 126.0236279
• SMILES: c1ccc(cc1)CCl
• 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: 1-[chloro(^2H₂)methyl](^2H₅)benzene
• IUPAC Traditional name: 1-[chloro(^2H₂)methyl](^2H₅)benzene
• Synonyms: α-Chlorotoluene-d7; Benzyl chloride-d7; α-氯甲苯-d7; 氯苄-d7

Database IDs

• CAS Number: 59502-05-5
• EC Number: 261-790-2
• MDL Number: MFCD00000891
• PubChem SID: 24853010; 162242943
• PubChem CID: 2724149

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: 14.001301 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.)
• Flash Point: 165.2 °F; 74 °C
• Density: 1.160 g/mL at 25 °C
• Refractive Index: n20/D 1.5374(lit.)
• Mass Shift: M+7

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 1738
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 45-22-23-37/38-41-48/22
• Safety Statements: 53-45
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H331-H335-H350-H373
• GHS Precautionary statements: P201-P261-P280-P305 + P351 + P338-P311
• RID/ADR: UN 1738 6.1/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 133.49 by atom % calculation
• Linear Formula: C6D5CD2Cl

DETAILS

Sigma Aldrich - 217336

Packaging
1 g in ampule
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.