4-chloro-3-fluorobenzaldehyde

• ChemBase ID: 7342
• Molecular Formular: C7H4ClFO
• Molecular Mass: 158.5574632
• Monoisotopic Mass: 157.99347065
• SMILES: c1c(c(cc(c1)C=O)F)Cl
• Canonical SMILES: O=Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C7H4ClFO/c8-6-2-1-5(4-10)3-7(6)9/h1-4H
• InChIKey: AZMDWRPTDCIFRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-fluorobenzaldehyde
• IUPAC Traditional name: 4-chloro-3-fluorobenzaldehyde
• Synonyms: 3-Fluoro-4-chlorobenzaldehyde; 4-Chloro-3-Fluorobenzaldehyde; 4-Chloro-3-fluorobenzaldehyde; 4-Chloro-3-fluorobenzaldehyde 98%; 4-氯-3-氟苯甲醛

Database IDs

• CAS Number: 5527-95-7
• MDL Number: MFCD00143288
• PubChem SID: 24878205; 160970649
• PubChem CID: 2724985

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4324949
• LogD (pH = 7.4): 2.4324949
• Log P: 2.4324949
• Molar Refractivity: 37.6632 cm^3
• Polarizability: 13.877968 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Solid
• Melting Point: 46-48°C; 46-49 °C(lit.); 46-49°C
• Flash Point: 204.8 °F; 96 °C; 96.7°C; 96°C(206°F)
• Hydrophobicity(logP): 2.517

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Air Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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: ClC6H3(F)CHO

DETAILS

Sigma Aldrich - 537241

Packaging
1, 5 g in glass bottle