3-chloro-2,6-difluorobenzaldehyde

• ChemBase ID: 7060
• Molecular Formular: C7H3ClF2O
• Molecular Mass: 176.5479264
• Monoisotopic Mass: 175.98404884
• SMILES: c1cc(c(c(c1F)C=O)F)Cl
• Canonical SMILES: O=Cc1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C7H3ClF2O/c8-5-1-2-6(9)4(3-11)7(5)10/h1-3H
• InChIKey: HFKZZEDGXXYRDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 190011-87-1
• EC Number: 000-000-0
• MDL Number: MFCD01631323
• PubChem SID: 160970367; 24874562
• PubChem CID: 736338

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: 13.723612 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46°C; 44-46°C; 46-49 °C(lit.)
• Flash Point: 102 °C; 215.6 °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: 97%
• Linear Formula: ClC6H2(F)2CHO

DETAILS

Sigma Aldrich - 526592

Packaging
1 g in glass bottle