2-chloro-6-nitrobenzaldehyde

• ChemBase ID: 112448
• Molecular Formular: C7H4ClNO3
• Molecular Mass: 185.56456
• Monoisotopic Mass: 184.98797067
• SMILES: [O-][N+](=O)c1cccc(Cl)c1C=O
• Canonical SMILES: O=Cc1c(Cl)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H4ClNO3/c8-6-2-1-3-7(9(11)12)5(6)4-10/h1-4H
• InChIKey: RZDOUWDCYULHJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-nitrobenzaldehyde
• IUPAC Traditional name: 2-chloro-6-nitrobenzaldehyde
• Synonyms: 2-CHLORO-6-NITROBENZALDEHYDE; 2-Nitro-6-chlorobenzaldehyde; 2-Chloro-6-nitrobenzaldehyde

Database IDs

• CAS Number: 6361-22-4
• EC Number: 228-831-6
• MDL Number: MFCD00007204
• PubChem SID: 162097414; 24846720
• PubChem CID: 80701

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.229777
• LogD (pH = 7.4): 2.229777
• Log P: 2.229777
• Molar Refractivity: 43.7673 cm^3
• Polarizability: 16.114729 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-120°C; 69-71 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: ClC6H3(NO2)CHO

DETAILS

MP Biomedicals - 05224002

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 106046

Packaging
1, 5 g in glass bottle
Application
2-Chloro-6-nitrobenzaldehyde is useful as an organic intermediate for synthesis of benzamidazoles.