[chloro(13C)methyl]benzene

• ChemBase ID: 151229
• Molecular Formular: C7H7Cl
• Molecular Mass: 127.57613484
• Monoisotopic Mass: 127.02698274
• SMILES: c1ccc(cc1)[13CH2]Cl
• Canonical SMILES: Cl[13CH2]c1ccccc1
• InChI: InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2/i6+1
• InChIKey: KCXMKQUNVWSEMD-PTQBSOBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [chloro(^1^3C)methyl]benzene
• IUPAC Traditional name: [chloro(^1^3C)methyl]benzene
• Synonyms: α-Chlorotoluene-α-13C; Benzyl chloride-α-13C; α-氯甲苯-α-13C; 氯苄-α-13C

Database IDs

• CAS Number: 57742-41-3
• MDL Number: MFCD00000890
• PubChem SID: 162245385; 24857342
• PubChem CID: 13000197

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: 13.9815035 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: 1.109 g/mL at 25 °C
• Refractive Index: n20/D 1.538(lit.)
• Mass Shift: M+1

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: 99 atom % 13C
• Mol. Weight: mol wt 127.57 by atom % calculation
• Linear Formula: C6H513CH2Cl

DETAILS

Sigma Aldrich - 288470

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.