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

• ChemBase ID: 136504
• Molecular Formular: C6H4ClF
• Molecular Mass: 136.50329223
• Monoisotopic Mass: 136.01868506
• SMILES: [13cH]1[13cH][13c]([13cH][13c]([13cH]1)Cl)F
• Canonical SMILES: F[13c]1[13cH][13cH][13cH][13c]([13cH]1)Cl
• InChI: InChI=1S/C6H4ClF/c7-5-2-1-3-6(8)4-5/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: VZHJIJZEOCBKRA-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-fluoro(1,2,3,4,5,6-^1^3C₆)benzene
• IUPAC Traditional name: 1-chloro-3-fluoro(1,2,3,4,5,6-^1^3C₆)benzene
• Synonyms: 1-Chloro-3-fluorobenzene-13C6

Database IDs

• MDL Number: MFCD20264866
• PubChem SID: 162230774
• PubChem CID: 71309867

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7199924
• LogD (pH = 7.4): 2.7199924
• Log P: 2.7199924
• Molar Refractivity: 31.0792 cm^3
• Polarizability: 11.900165 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126-128 °C(lit.)
• Flash Point: 20 °C; 68 °F
• Density: 1.274 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-33
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 136.44 by atom % calculation
• Linear Formula: Cl13C6H4F

DETAILS

Sigma Aldrich - 730106

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.