2-chloro-4-fluorobenzaldehyde

• ChemBase ID: 7450
• Molecular Formular: C7H4ClFO
• Molecular Mass: 158.5574632
• Monoisotopic Mass: 157.99347065
• SMILES: c1c(cc(c(c1)C=O)Cl)F
• Canonical SMILES: O=Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C7H4ClFO/c8-7-3-6(9)2-1-5(7)4-10/h1-4H
• InChIKey: KMQWNQKESAHDKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 84194-36-5
• EC Number: 000-000-0
• MDL Number: MFCD00042527
• Beilstein Number: 3537704
• PubChem SID: 160970757; 24861548
• PubChem CID: 145024

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: 13.867115 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-64°C; 60-63 °C(lit.); 60-63°C; 60-63°C
• Boiling Point: 118-120 °C/50 mmHg(lit.); 118-120°C/50mm; 118-120°C/50mm
• Flash Point: >110°C; >110°C(230°F)
• Hydrophobicity(logP): 2.517

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• 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%
• Linear Formula: ClC6H3(F)CHO

DETAILS

Sigma Aldrich - 348074

Packaging
1, 5 g in glass bottle