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

• ChemBase ID: 135689
• Molecular Formular: C6H6BrN
• Molecular Mass: 177.97846903
• Monoisotopic Mass: 176.98849023
• SMILES: [13cH]1[13cH][13c]([13cH][13cH][13c]1N)Br
• Canonical SMILES: N[13c]1[13cH][13cH][13c]([13cH][13cH]1)Br
• InChI: InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: WDFQBORIUYODSI-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo(1,2,3,4,5,6-^1^3C₆)aniline
• IUPAC Traditional name: 4-bromo(1,2,3,4,5,6-^1^3C₆)aniline
• Synonyms: 4-Bromoaniline-13C6; 4-溴苯胺-13C6

Database IDs

• CAS Number: 1173018-70-6
• MDL Number: MFCD09842722
• PubChem SID: 162229962
• PubChem CID: 71309375

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9040158
• LogD (pH = 7.4): 1.9129573
• Log P: 1.9130725
• Molar Refractivity: 38.3812 cm^3
• Polarizability: 14.263684 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-62 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21/22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P312
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Isotopic Purity: 99 atom % 13C
• Empirical Formula (Hill Notation): 13C6H6BrN

DETAILS

Sigma Aldrich - 678279

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.