2-amino-5-bromobenzaldehyde

• ChemBase ID: 43621
• Molecular Formular: C7H6BrNO
• Molecular Mass: 200.03264
• Monoisotopic Mass: 198.96327582
• SMILES: c1(c(ccc(c1)Br)N)C=O
• Canonical SMILES: O=Cc1cc(Br)ccc1N
• InChI: InChI=1S/C7H6BrNO/c8-6-1-2-7(9)5(3-6)4-10/h1-4H,9H2
• InChIKey: VBYZWJMZASVGNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-bromobenzaldehyde
• IUPAC Traditional name: 2-amino-5-bromobenzaldehyde
• Synonyms: 2-Amino-5-bromobenzaldehyde; 2-Amino-5-bromobenzenecarbaldehyde; 5-Bromoanthranilaldehyde; 4-Bromo-2-formylaniline; 2-Amino-5-bromobenzaldehyde

Database IDs

• CAS Number: 29124-57-0
• MDL Number: MFCD10696879
• PubChem SID: 162048384
• PubChem CID: 23510475

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2754352
• LogD (pH = 7.4): 2.275573
• Log P: 2.275575
• Molar Refractivity: 44.9652 cm^3
• Polarizability: 16.228714 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77 °C; 75-77°C; 75-77°C
• Boiling Point: 290°C
• Density: 1.673

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95+%; 97%; 98%