1-chloro(1,2,3,4,5,6-13C6)benzene

• ChemBase ID: 147595
• Molecular Formular: C6H5Cl
• Molecular Mass: 118.51282903
• Monoisotopic Mass: 118.02810687
• SMILES: [13cH]1[13cH][13cH][13c]([13cH][13cH]1)Cl
• Canonical SMILES: Cl[13c]1[13cH][13cH][13cH][13cH][13cH]1
• InChI: InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: MVPPADPHJFYWMZ-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro(1,2,3,4,5,6-^1^3C₆)benzene
• IUPAC Traditional name: 1-chloro(1,2,3,4,5,6-^1^3C₆)benzene
• Synonyms: Chlorobenzene-13C6; CP 27-13C6; IP Carrier T 40-13C6; MCB-13C6; Monochlorobenzene-13C6; NSC 8433-13C6; Phenyl Chloride-13C6; Tetrosin SP-13C6; Chlorobenzene-13C6; 氯苯-13C6

Database IDs

• CAS Number: 287389-52-0
• MDL Number: MFCD00190286
• PubChem SID: 162241782; 24872403
• PubChem CID: 16213397

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: 23 °C; 73.4 °F
• Density: 1.164 g/mL at 25 °C
• Refractive Index: n20/D 1.524(lit.)
• Mass Shift: M+6

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 118.45 by atom % calculation
• Linear Formula: 13C6H5Cl

DETAILS

Sigma Aldrich - 488534

Packaging
100 mg 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.

Toronto Research Chemicals - C364532

Labelled Chlorobenzene (C364530). Chlorobenzene is a halogenated benzene used in chemical toxicity QSAR research for agricultural pollution.

REFERENCES

• Fielden, M., et al.: Curr. Opin. Drug Discovery Dev., 9, 84 (2006)
• Jonker, M., et al.: Carcinogenesis, 30, 1805 (2006)
• Jennen, D., et al.: Toxicol. Sci., 115, 66 (2006)