4-methyl-3-nitrobenzaldehyde

• ChemBase ID: 89954
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: O=Cc1cc(c(cc1)C)[N+](=O)[O-]
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C8H7NO3/c1-6-2-3-7(5-10)4-8(6)9(11)12/h2-5H,1H3
• InChIKey: KHWGAWBXQOKXIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-methyl-3-nitrobenzaldehyde
• Synonyms: 4-Methyl-3-nitrobenzaldehyde; 3-Nitro-p-tolualdehyde; 4-Methyl-3-nitrobenzaldehyde 98%; 4-methyl-3-nitrobenzaldehyde; 4-甲基-3-硝基苯甲醛

Database IDs

• CAS Number: 31680-07-6
• EC Number: 250-760-4
• MDL Number: MFCD00017011
• Beilstein Number: 1637706
• PubChem SID: 24874011; 162076809
• PubChem CID: 1798998

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1391537
• LogD (pH = 7.4): 2.1391537
• Log P: 2.1391537
• Molar Refractivity: 44.0037 cm^3
• Polarizability: 15.893113 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-45°C; 44-48°C; 46 - 49°C; 46-49 °C(lit.)
• Flash Point: >110°C(230°F)
• Hydrophobicity(logP): 1.921

Safety Information

• Storage Warning: Air Sensitive; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98%
• Linear Formula: CH3C6H3(NO2)CHO

DETAILS

Sigma Aldrich - 518328

Packaging
1 g in glass bottle