4-methyl(1,2,3,4,5,6-13C6)aniline

• ChemBase ID: 136468
• Molecular Formular: C7H9N
• Molecular Mass: 113.10898903
• Monoisotopic Mass: 113.09362832
• SMILES: C[13c]1[13cH][13cH][13c]([13cH][13cH]1)N
• Canonical SMILES: C[13c]1[13cH][13cH][13c]([13cH][13cH]1)N
• InChI: InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3/i2+1,3+1,4+1,5+1,6+1,7+1
• InChIKey: RZXMPPFPUUCRFN-WBJZHHNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl(1,2,3,4,5,6-^1^3C₆)aniline
• IUPAC Traditional name: 4-methyl(1,2,3,4,5,6-^1^3C₆)aniline
• Synonyms: 4-Chloroaniline-13C6

Database IDs

• CAS Number: 1313734-69-8
• MDL Number: MFCD19105624
• PubChem SID: 162230738
• PubChem CID: 71309837

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5426136
• LogD (pH = 7.4): 1.6560819
• Log P: 1.6577413
• Molar Refractivity: 35.7996 cm^3
• Polarizability: 13.262377 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-70 °C(lit.)
• Boiling Point: 232 °C(lit.)
• Flash Point: 120 °C; 248 °F
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2018
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 45-23/24/25-43-50/53
• Safety Statements: 53-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311 + H331-H317-H350-H410
• GHS Precautionary statements: P201-P261-P273-P280-P301 + P310-P311
• RID/ADR: UN 2018 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 133.47 by atom % calculation
• Linear Formula: Cl13C6H4NH2

DETAILS

Sigma Aldrich - 723436

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.