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

• ChemBase ID: 136084
• Molecular Formular: C6H4BrNO2
• Molecular Mass: 207.96138903
• Monoisotopic Mass: 206.9626694
• SMILES: [13cH]1[13cH][13c]([13cH][13cH][13c]1[N+](=O)[O-])Br
• Canonical SMILES: Br[13c]1[13cH][13cH][13c]([13cH][13cH]1)[N+](=O)[O-]
• InChI: InChI=1S/C6H4BrNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: ZDFBKZUDCQQKAC-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-nitro(1,2,3,4,5,6-^1^3C₆)benzene
• IUPAC Traditional name: 1-bromo-4-nitro(1,2,3,4,5,6-^1^3C₆)benzene
• Synonyms: 4-Bromonitrobenzene-13C6; 对溴硝基苯-13C6

Database IDs

• CAS Number: 1173022-54-2
• MDL Number: MFCD08702930
• PubChem SID: 162230355
• PubChem CID: 54541021

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6819825
• LogD (pH = 7.4): 2.6819825
• Log P: 2.6819825
• Molar Refractivity: 41.0055 cm^3
• Polarizability: 15.189291 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-127 °C(lit.)
• Boiling Point: 255-256 °C(lit.)
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 3459
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-33
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H373
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3459 6.1/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 207.90 by atom % calculation
• Linear Formula: Br13C6H4NO2

DETAILS

Sigma Aldrich - 643734

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.