3-chloro-4-fluorobenzaldehyde

• ChemBase ID: 7466
• Molecular Formular: C7H4ClFO
• Molecular Mass: 158.5574632
• Monoisotopic Mass: 157.99347065
• SMILES: c1c(c(cc(c1)C=O)Cl)F
• Canonical SMILES: O=Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C7H4ClFO/c8-6-3-5(4-10)1-2-7(6)9/h1-4H
• InChIKey: GVORVQPNNSASDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-fluorobenzaldehyde
• IUPAC Traditional name: 3-chloro-4-fluorobenzaldehyde
• Synonyms: 3-Chloro-4-fluorobenzaldehyde 96%; 3-Chloro-4-fluorobenzaldehyde; 3-Chloro-4-fluorobenzaldehyde; 3-氯-4-氟苯甲醛

Database IDs

• CAS Number: 34328-61-5
• EC Number: 000-000-0
• MDL Number: MFCD00011735
• Beilstein Number: 1857885
• PubChem SID: 24858469; 160970773
• PubChem CID: 593866

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

PROPERTIES

Physical Property

• Melting Point: 25-28°C; 28-30 °C(lit.); 28-30°C
• Boiling Point: 66-72°C/2mm; 66-72°C/2mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Refractive Index: 1.5450

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-28-36; 26-37
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 90%; 96%; 97%
• Linear Formula: ClC6H3(F)CHO

DETAILS

Sigma Aldrich - 306002

Packaging
1, 5 g in glass bottle