1-chloro(4-13C)benzene

• ChemBase ID: 134800
• Molecular Formular: C6H5Cl
• Molecular Mass: 113.54955484
• Monoisotopic Mass: 113.01133268
• SMILES: c1cc(cc[13cH]1)Cl
• Canonical SMILES: Clc1cc[13cH]cc1
• InChI: InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H/i1+1
• InChIKey: MVPPADPHJFYWMZ-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro(4-^1^3C)benzene
• IUPAC Traditional name: 1-chloro(4-^1^3C)benzene
• Synonyms: Chlorobenzene-4-13C; 氯苯-4-13C

Database IDs

• CAS Number: 59164-15-7
• MDL Number: MFCD01075591
• PubChem SID: 162229076
• PubChem CID: 66995535

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.5772905
• LogD (pH = 7.4): 2.5772905
• Log P: 2.5772905
• Molar Refractivity: 30.8628 cm^3
• Polarizability: 12.187332 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -45 °C(lit.)
• Boiling Point: 132 °C(lit.)
• Flash Point: 27 °C; 80.6 °F
• Density: 1.116 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 1134
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20-51/53
• Safety Statements: 24/25-61
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H332-H411
• GHS Precautionary statements: P273
• RID/ADR: UN 1134 3/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 113.54 by atom % calculation
• Linear Formula: 13CC5H5Cl

DETAILS

Sigma Aldrich - 587931

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.