2-chloro-3,6-difluorobenzaldehyde

• ChemBase ID: 7281
• Molecular Formular: C7H3ClF2O
• Molecular Mass: 176.5479264
• Monoisotopic Mass: 175.98404884
• SMILES: c1cc(c(c(c1F)C=O)Cl)F
• Canonical SMILES: O=Cc1c(F)ccc(c1Cl)F
• InChI: InChI=1S/C7H3ClF2O/c8-7-4(3-11)5(9)1-2-6(7)10/h1-3H
• InChIKey: KPYBGKSDBNMHTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3,6-difluorobenzaldehyde
• IUPAC Traditional name: 2-chloro-3,6-difluorobenzaldehyde
• Synonyms: 2-Chloro-3,6-difluorobenzaldehyde; 2-Chloro-3,6-difluorobenzaldehyde; 2-氯-3,6-二氟苯甲醛

Database IDs

• CAS Number: 261762-39-4
• EC Number: 000-000-0
• MDL Number: MFCD01631443
• PubChem SID: 160970588; 24874549
• PubChem CID: 2773509

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5751967
• LogD (pH = 7.4): 2.5751967
• Log P: 2.5751967
• Molar Refractivity: 37.8796 cm^3
• Polarizability: 13.73985 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-48°C; 46-48°C; 46-50 °C(lit.)
• Flash Point: 110 °C; 230 °F

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
• 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: 96%; 97%
• Linear Formula: ClC6H2(F)2CHO

DETAILS

Sigma Aldrich - 526428

Packaging
1, 5 g in glass bottle