5-chloro-2-nitrobenzaldehyde

• ChemBase ID: 68898
• Molecular Formular: C7H4ClNO3
• Molecular Mass: 185.56456
• Monoisotopic Mass: 184.98797067
• SMILES: C(=O)c1c(ccc(c1)Cl)[N+](=O)[O-]
• Canonical SMILES: O=Cc1cc(Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H4ClNO3/c8-6-1-2-7(9(11)12)5(3-6)4-10/h1-4H
• InChIKey: SWGPIDCNYAYXMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-nitrobenzaldehyde
• IUPAC Traditional name: 5-chloro-2-nitrobenzaldehyde
• Synonyms: 5-Chloro-2-nitrobenzaldehyde; 4-Chloro-2-formylnitrobenzene; 2-Nitro-5-chlorobenzaldehyde; 5-Chloro-2-nitrobenzaldehyde; 5-氯-2-硝基苯甲醛

Database IDs

• CAS Number: 6628-86-0
• EC Number: 229-614-9
• MDL Number: MFCD00007289
• Beilstein Number: 1910197
• PubChem SID: 24892815; 24855352; 162034628
• PubChem CID: 81123

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: 16.104227 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 69°C; 65-69 °C; 65-69 °C(lit.); 76-78°C
• Hydrophobicity(logP): 2.538

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-43-50/53
• Safety Statements: 26-36/37-61
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H318-H335-H400
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%
• Grade: technical; technical grade
• Impurities: ~15% 3-chloro-4-nitrobenzaldehyde; <15% 3-chloro-4-nitrobenzaldehyde; <3% sulfuric acid; <5% 5-chloro-2-nitrobenzoic acid
• Linear Formula: ClC6H3(NO2)CHO

DETAILS

MP Biomedicals - 05201215

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C58800

Packaging
5, 25 g in glass bottle