3,4-dibromobenzaldehyde

• ChemBase ID: 89760
• Molecular Formular: C7H4Br2O
• Molecular Mass: 263.91406
• Monoisotopic Mass: 261.86288875
• SMILES: O=Cc1cc(c(cc1)Br)Br
• Canonical SMILES: O=Cc1ccc(c(c1)Br)Br
• InChI: InChI=1S/C7H4Br2O/c8-6-2-1-5(4-10)3-7(6)9/h1-4H
• InChIKey: UTYRZXNEFUYFCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dibromobenzaldehyde
• IUPAC Traditional name: 3,4-dibromobenzaldehyde
• Synonyms: 3,4-Dibromobenzaldehyde; 3,4-Dibromobenzaldehyde; 1,2-Dibromo-4-formylbenzene; 3,4-Dibromobenzaldehyde 99%; 3,4-二溴苯甲醛

Database IDs

• CAS Number: 74003-55-7
• EC Number: 000-000-0
• MDL Number: MFCD00236033
• Beilstein Number: 2573433
• PubChem SID: 162076616
• PubChem CID: 622053

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2232535
• LogD (pH = 7.4): 3.2232535
• Log P: 3.2232535
• Molar Refractivity: 47.8876 cm^3
• Polarizability: 18.157387 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-72°C; 69-72°C

Safety Information

• Storage Warning: Air Sensitive; Irritant/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 99%