3-bromo-4-fluorobenzaldehyde

• ChemBase ID: 6899
• Molecular Formular: C7H4BrFO
• Molecular Mass: 203.0084632
• Monoisotopic Mass: 201.94295497
• SMILES: O=Cc1cc(c(cc1)F)Br
• Canonical SMILES: O=Cc1ccc(c(c1)Br)F
• InChI: InChI=1S/C7H4BrFO/c8-6-3-5(4-10)1-2-7(6)9/h1-4H
• InChIKey: FAHZIKXYYRGSHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 77771-02-9
• EC Number: 278-764-1
• MDL Number: MFCD00042186
• Beilstein Number: 5806226
• PubChem SID: 24860648; 160970206
• PubChem CID: 173604

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: 14.926175 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-33°C; 31 - 33°C; 31-33 °C(lit.); 31-33°C
• Boiling Point: 138-139 °C/2.5 mmHg(lit.); 138-139°C/2.5mm; 138-139°C/2.5mm
• Flash Point: >110°C; >110°C(230°F); >113 °C; >235.4 °F
• Refractive Index: 1.5740
• Hydrophobicity(logP): 2.667

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: BrC6H3(F)CHO

DETAILS

Sigma Aldrich - 339547

Packaging
5 g in glass bottle