3-chloro-2-fluorobenzaldehyde

• ChemBase ID: 7152
• Molecular Formular: C7H4ClFO
• Molecular Mass: 158.5574632
• Monoisotopic Mass: 157.99347065
• SMILES: c1cc(c(c(c1)C=O)F)Cl
• Canonical SMILES: O=Cc1cccc(c1F)Cl
• InChI: InChI=1S/C7H4ClFO/c8-6-3-1-2-5(4-10)7(6)9/h1-4H
• InChIKey: YAOZCMANASAVFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 85070-48-0
• EC Number: 000-000-0
• MDL Number: MFCD01631571
• Beilstein Number: 5861249
• PubChem SID: 24874563; 160970459
• PubChem CID: 736335

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: 13.877796 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 214 °C(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 1.35; 1.35 g/mL at 25 °C(lit.); 1.350
• Refractive Index: 1.546; 1.5460; n20/D 1.545(lit.)
• Hydrophobicity(logP): 2.486

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 96%; 97%; 98%
• Linear Formula: ClC6H3(F)CHO

DETAILS

Sigma Aldrich - 526606

Packaging
1, 5 g in glass bottle