3-bromo-5-chlorobenzaldehyde

• ChemBase ID: 141677
• Molecular Formular: C7H4BrClO
• Molecular Mass: 219.46306
• Monoisotopic Mass: 217.91340443
• SMILES: c1c(cc(cc1Cl)Br)C=O
• Canonical SMILES: O=Cc1cc(Cl)cc(c1)Br
• InChI: InChI=1S/C7H4BrClO/c8-6-1-5(4-10)2-7(9)3-6/h1-4H
• InChIKey: JGMGDYUVFBBCEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-chlorobenzaldehyde
• IUPAC Traditional name: 3-bromo-5-chlorobenzaldehyde
• Synonyms: 3-Bromo-5-chlorobenzaldehyde; 3-Bromo-5-chlorobenzaldehyde; 3-溴-5-氯苯甲醛

Database IDs

• CAS Number: 188813-05-0
• MDL Number: MFCD06797226
• PubChem SID: 162235911
• PubChem CID: 17750952

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0585454
• LogD (pH = 7.4): 3.0585454
• Log P: 3.0585454
• Molar Refractivity: 45.0696 cm^3
• Polarizability: 17.035828 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-73 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-51/53
• Safety Statements: 53-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H4BrClO

DETAILS

Sigma Aldrich - 702994

Packaging
250 mg in glass bottle