2-bromo-5-fluorobenzaldehyde

• ChemBase ID: 69012
• Molecular Formular: C7H4BrFO
• Molecular Mass: 203.0084632
• Monoisotopic Mass: 201.94295497
• SMILES: C(=O)c1c(ccc(c1)F)Br
• Canonical SMILES: O=Cc1cc(F)ccc1Br
• InChI: InChI=1S/C7H4BrFO/c8-7-2-1-6(9)3-5(7)4-10/h1-4H
• InChIKey: CJUCIKJLMFVWIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-fluorobenzaldehyde
• IUPAC Traditional name: 2-bromo-5-fluorobenzaldehyde
• Synonyms: 2-Bromo-5-fluorobenzaldehyde; 2-Bromo-5-fluorobenzaldehyde; 2-溴-5-氟苯甲醛

Database IDs

• CAS Number: 94569-84-3
• MDL Number: MFCD00142872
• PubChem SID: 162034742; 24877632
• PubChem CID: 2773321

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: 14.92276 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 56°C; 51-56 °C(lit.); 51-56°C
• Flash Point: 188.6 °F; 87 °C; 87°C(190°F)
• Hydrophobicity(logP): 2.667

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 96%; 98%
• Linear Formula: BrC6H4(F)CHO

DETAILS

Sigma Aldrich - 528978

Packaging
1, 5 g in glass bottle