5-chloro-2-fluorobenzaldehyde

• ChemBase ID: 65079
• Molecular Formular: C7H4ClFO
• Molecular Mass: 158.5574632
• Monoisotopic Mass: 157.99347065
• SMILES: c1(ccc(c(c1)C=O)F)Cl
• Canonical SMILES: O=Cc1cc(Cl)ccc1F
• InChI: InChI=1S/C7H4ClFO/c8-6-1-2-7(9)5(3-6)4-10/h1-4H
• InChIKey: WDTUCEMLUHTMCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-fluorobenzaldehyde
• IUPAC Traditional name: 5-chloro-2-fluorobenzaldehyde
• Synonyms: 5-Chloro-2-fluorobenzaldehyde; 5-Chloro-2-fluorobenzaldehyde; 2-Fluoro-5-chlorobenzaldehyde; 5-氯-2-氟苯甲醛

Database IDs

• CAS Number: 96515-79-6
• EC Number: None
• MDL Number: MFCD03094518
• PubChem SID: 162030818
• PubChem CID: 2773586

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: 13.849115 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-32°C; 29-32°C
• Flash Point: 81°C
• Refractive Index: 1.541; 1.5410
• Hydrophobicity(logP): 2.476

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 95%; 97%; 98%