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

• ChemBase ID: 153494
• Molecular Formular: C7H10ClN
• Molecular Mass: 155.56925193
• Monoisotopic Mass: 155.06962894
• SMILES: [14cH]1[14cH][14cH][14c]([14cH][14cH]1)CN.Cl
• Canonical SMILES: NC[14c]1[14cH][14cH][14cH][14cH][14cH]1.Cl
• InChI: InChI=1S/C7H9N.ClH/c8-6-7-4-2-1-3-5-7;/h1-5H,6,8H2;1H/i1+2,2+2,3+2,4+2,5+2,7+2
• InChIKey: XKXHCNPAFAXVRZ-QXEBUFTNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 108321-65-9
• MDL Number: MFCD00078820
• PubChem SID: 162247633; 24858857
• PubChem CID: 71311668

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.890384
• LogD (pH = 7.4): -0.9633724
• Log P: 1.0990143
• Molar Refractivity: 34.5314 cm^3
• Polarizability: 13.75059 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Mass Shift: M+12

Safety Information

• European Hazard Symbols: R; Irritant (Xi)
• UN Number: 2910
• German water hazard class: 3
• Hazard Class: 7
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• RID/ADR: UN 2910 7
• Storage Temperature: 2-8°C

Product Information

• Extent of Labeling: 1-15 mCi per mmol
• Empirical Formula (Hill Notation): C7H9N · HCl

DETAILS

Sigma Aldrich - 311952

Packaging
screw cap bottle