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

• ChemBase ID: 136506
• Molecular Formular: C6H4Cl2
• Molecular Mass: 152.95788903
• Monoisotopic Mass: 151.98913452
• SMILES: [13cH]1[13cH][13c]([13cH][13cH][13c]1Cl)Cl
• Canonical SMILES: Cl[13c]1[13cH][13cH][13c]([13cH][13cH]1)Cl
• InChI: InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: OCJBOOLMMGQPQU-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dichloro(1,2,3,4,5,6-^1^3C₆)benzene
• IUPAC Traditional name: 1,4-dichloro(1,2,3,4,5,6-^1^3C₆)benzene
• Synonyms: 1,4-Dichlorobenzene-13C6

Database IDs

• MDL Number: MFCD00142552
• PubChem SID: 162230776
• PubChem CID: 12221302

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1813352
• LogD (pH = 7.4): 3.1813352
• Log P: 3.1813352
• Molar Refractivity: 35.6676 cm^3
• Polarizability: 14.072669 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-54 °C(lit.)
• Flash Point: 150.8 °F; 66 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 36-40-50/53
• Safety Statements: 36/37-46-60-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H351-H410
• GHS Precautionary statements: P273-P281-P305 + P351 + P338-P501

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 152.90 by atom % calculation
• Empirical Formula (Hill Notation): 13C6H4Cl2

DETAILS

Sigma Aldrich - 735515

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.