2-amino-4-bromobenzaldehyde

• ChemBase ID: 66960
• Molecular Formular: C7H6BrNO
• Molecular Mass: 200.03264
• Monoisotopic Mass: 198.96327582
• SMILES: C(=O)c1c(cc(cc1)Br)N
• Canonical SMILES: O=Cc1ccc(cc1N)Br
• InChI: InChI=1S/C7H6BrNO/c8-6-2-1-5(4-10)7(9)3-6/h1-4H,9H2
• InChIKey: ZZVUOSVSPAPBEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-bromobenzaldehyde
• IUPAC Traditional name: 2-amino-4-bromobenzaldehyde
• Synonyms: 2-Amino-4-bromobenzaldehyde

Database IDs

• CAS Number: 59278-65-8
• MDL Number: MFCD08458822
• PubChem SID: 162032696
• PubChem CID: 17914598

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.275498
• LogD (pH = 7.4): 2.275574
• Log P: 2.275575
• Molar Refractivity: 44.9652 cm^3
• Polarizability: 16.228745 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%