4-bromo-3-fluorobenzaldehyde

• ChemBase ID: 67295
• Molecular Formular: C7H4BrFO
• Molecular Mass: 203.0084632
• Monoisotopic Mass: 201.94295497
• SMILES: C(=O)c1cc(c(cc1)Br)F
• Canonical SMILES: O=Cc1ccc(c(c1)F)Br
• InChI: InChI=1S/C7H4BrFO/c8-6-2-1-5(4-10)3-7(6)9/h1-4H
• InChIKey: SWHUROFMIMHWKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-fluorobenzaldehyde
• IUPAC Traditional name: 4-bromo-3-fluorobenzaldehyde
• Synonyms: 4-Bromo-3-fluorobenzaldehyde; 4-Bromo-3-fluorobenzaldehyde; 4-Bromo-3-fluorobenzaldehyde 98%; 4-溴-3-氟苯甲醛

Database IDs

• CAS Number: 133059-43-5
• MDL Number: MFCD03095000
• PubChem SID: 162033031
• PubChem CID: 2783411

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5972028
• LogD (pH = 7.4): 2.5972028
• Log P: 2.5972028
• Molar Refractivity: 40.4812 cm^3
• Polarizability: 14.9266 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-60°C; 55-59 °C; 55-59°C
• Flash Point: >110°C
• Hydrophobicity(logP): 2.636

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36; 36/37/38
• Safety Statements: 23-26-37-60; 26
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H4BrFO

DETAILS

Sigma Aldrich - 706310

Packaging
1 g in glass bottle