4-chloro-2-fluorobenzaldehyde

• ChemBase ID: 7162
• Molecular Formular: C7H4ClFO
• Molecular Mass: 158.5574632
• Monoisotopic Mass: 157.99347065
• SMILES: c1c(cc(c(c1)C=O)F)Cl
• Canonical SMILES: O=Cc1ccc(cc1F)Cl
• InChI: InChI=1S/C7H4ClFO/c8-6-2-1-5(4-10)7(9)3-6/h1-4H
• InChIKey: UVGYSEIWAOOIJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-fluorobenzaldehyde
• IUPAC Traditional name: 4-chloro-2-fluorobenzaldehyde
• Synonyms: 2-Fluoro-4-chlorobenzaldehyde; 4-Chloro-2-fluorobenzaldehyde; 4-Chloro-2-fluorobenzaldehyde; 3-Fluoro-4-formylchlorobenzene; 4-Chloro-2-fluorobenzaldehyde 97%; 4-氯-2-氟苯甲醛

Database IDs

• CAS Number: 61072-56-8
• EC Number: 000-000-0
• MDL Number: MFCD00143282
• Beilstein Number: 3537705
• PubChem SID: 160970469
• PubChem CID: 2724908

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: 13.857722 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60°C; 58-61°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT, AIR SENSITIVE; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: true; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%