(1,2,3,4,5,6-14C6)aniline hydrochloride

• ChemBase ID: 131443
• Molecular Formular: C6H8ClN
• Molecular Mass: 141.54267193
• Monoisotopic Mass: 141.05397888
• SMILES: [14cH]1[14cH][14cH][14c]([14cH][14cH]1)N.Cl
• Canonical SMILES: N[14c]1[14cH][14cH][14cH][14cH][14cH]1.Cl
• InChI: InChI=1S/C6H7N.ClH/c7-6-4-2-1-3-5-6;/h1-5H,7H2;1H/i1+2,2+2,3+2,4+2,5+2,6+2
• InChIKey: MMCPOSDMTGQNKG-UJZMCJRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,5,6-^1^4C₆)aniline hydrochloride
• IUPAC Traditional name: (1,2,3,4,5,6-^1^4C₆)aniline hydrochloride
• Synonyms: Aniline-UL-14C hydrochloride

Database IDs

• CAS Number: 36663-09-9
• MDL Number: MFCD00070239
• PubChem SID: 162225721; 24859329
• PubChem CID: 11850998

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

• Mass Shift: M+12

Safety Information

• European Hazard Symbols: Nature polluting (N); R; Toxic (T)
• UN Number: 2910
• German water hazard class: 3
• Hazard Class: 7
• Risk Statements: 23/24/25-40-41-43-48/23/24/25-50-68
• Safety Statements: 26-27-36/37/39-45-61-63
• RID/ADR: UN 2910 7
• Storage Temperature: 2-8°C

Product Information

• Extent of Labeling: 1-25 mCi per mmol

DETAILS

Sigma Aldrich - 322636

包装
Screw-cap bottle

Sigma Aldrich - 297119

包装
Screw-cap bottle