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

• ChemBase ID: 134826
• Molecular Formular: C6H8ClN
• Molecular Mass: 135.54334903
• Monoisotopic Mass: 135.05465597
• SMILES: [13cH]1[13cH][13cH][13c]([13cH][13cH]1)N.Cl
• Canonical SMILES: N[13c]1[13cH][13cH][13cH][13cH][13cH]1.Cl
• InChI: InChI=1S/C6H7N.ClH/c7-6-4-2-1-3-5-6;/h1-5H,7H2;1H/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: MMCPOSDMTGQNKG-BVNCJLROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,5,6-^1^3C₆)aniline hydrochloride
• IUPAC Traditional name: (1,2,3,4,5,6-^1^3C₆)aniline hydrochloride
• Synonyms: Aniline-13C6 hydrochloride; 苯胺-13C6 盐酸盐

Database IDs

• CAS Number: 89059-38-1
• MDL Number: MFCD08702815
• PubChem SID: 162229102
• PubChem CID: 71308928

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0882844
• LogD (pH = 7.4): 1.143567
• Log P: 1.1443199
• Molar Refractivity: 30.7584 cm^3
• Polarizability: 11.497764 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 194 °C; 381.2 °F
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1548
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25-40-41-43-48/23/24/25-50-68
• Safety Statements: 26-27-36/37/39-45-61-63
• GHS Pictograms: GHS05; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311 + H331-H317-H318-H341-H351-H372-H400
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P305 + P351 + P338-P311
• RID/ADR: UN 1548 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 135.49 by atom % calculation
• Linear Formula: 13C6H5NH2·HCl

DETAILS

Sigma Aldrich - 596604

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.