[2-bromo(1,2,3,4,5,6-13C6)phenyl]methanamine hydrochloride

• ChemBase ID: 134827
• Molecular Formular: C7H9BrClN
• Molecular Mass: 228.46598903
• Monoisotopic Mass: 226.980818
• SMILES: [13cH]1[13cH][13cH][13c]([13c]([13cH]1)CN)Br.Cl
• Canonical SMILES: NC[13c]1[13cH][13cH][13cH][13cH][13c]1Br.Cl
• InChI: InChI=1S/C7H8BrN.ClH/c8-7-4-2-1-3-6(7)5-9;/h1-4H,5,9H2;1H/i1+1,2+1,3+1,4+1,6+1,7+1
• InChIKey: MDEJOHXOXKDGOU-BTZXTVEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-bromo(1,2,3,4,5,6-^1^3C₆)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [2-bromo(1,2,3,4,5,6-^1^3C₆)phenyl]methanamine hydrochloride
• Synonyms: 2-Bromobenzyl amine-(phenyl-13C6) hydrochloride; 2-溴苄胺-苯基-13C6 盐酸盐

Database IDs

• CAS Number: 1325559-26-9
• MDL Number: MFCD08702897
• PubChem SID: 162229103
• PubChem CID: 71308929

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0931603
• LogD (pH = 7.4): 0.015861332
• Log P: 1.8677669
• Molar Refractivity: 42.1542 cm^3
• Polarizability: 16.430235 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227-230 °C(lit.)
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 228.41 by atom % calculation
• Linear Formula: Br13C6H4CH2NH2 · HCl

DETAILS

Sigma Aldrich - 630195

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.