2-chloro-4-fluoro-1-(13C)methylbenzene

• ChemBase ID: 138678
• Molecular Formular: C7H6ClF
• Molecular Mass: 145.56659804
• Monoisotopic Mass: 145.01756093
• SMILES: [13CH3]c1ccc(cc1Cl)F
• Canonical SMILES: Fc1ccc(c(c1)Cl)[13CH3]
• InChI: InChI=1S/C7H6ClF/c1-5-2-3-6(9)4-7(5)8/h2-4H,1H3/i1+1
• InChIKey: CSARJIQZOSVYHA-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluoro-1-(^1^3C)methylbenzene
• IUPAC Traditional name: 2-chloro-4-fluoro-1-(^1^3C)methylbenzene
• Synonyms: 2-Chloro-4-fluorotoluene-α-13C; 2-氯-4-氟甲苯-α-13C

Database IDs

• CAS Number: 287399-45-5
• MDL Number: MFCD01075610
• PubChem SID: 24872362; 162232929
• PubChem CID: 16213379

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.233414
• LogD (pH = 7.4): 3.233414
• Log P: 3.233414
• Molar Refractivity: 36.1204 cm^3
• Polarizability: 13.651684 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 154-156 °C(lit.)
• Flash Point: 122 °F; 50 °C
• Density: 1.205 g/mL at 25 °C
• Refractive Index: n20/D 1.499(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• RID/ADR: UN 1993 3/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 145.56 by atom % calculation
• Linear Formula: 13CH3C6H3(Cl)F

DETAILS

Sigma Aldrich - 491381

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.