5-nitrothiophene-2-carbaldehyde

• ChemBase ID: 69494
• Molecular Formular: C5H3NO3S
• Molecular Mass: 157.14722
• Monoisotopic Mass: 156.98336396
• SMILES: c1(ccc(s1)[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1ccc(s1)[N+](=O)[O-]
• InChI: InChI=1S/C5H3NO3S/c7-3-4-1-2-5(10-4)6(8)9/h1-3H
• InChIKey: CHTSWZNXEKOLPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitrothiophene-2-carbaldehyde
• IUPAC Traditional name: 5-nitrothiophene-2-carbaldehyde
• Synonyms: 5-Nitro-2-thiophenecarboxaldehyde; 5-Nitrothiophene-2-carboxaldehyde; 5-nitrothiophene-2-carbaldehyde; 5-Nitrothiophene-2-carboxaldehyde; 5-硝基噻吩-2-甲醛; 5-硝基噻酚-2-甲醛

Database IDs

• CAS Number: 4521-33-9
• EC Number: 224-850-9
• MDL Number: MFCD00005433
• Beilstein Number: 120540
• PubChem SID: 162035220; 24858243
• PubChem CID: 78281

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7046098
• LogD (pH = 7.4): 1.7046098
• Log P: 1.7046098
• Molar Refractivity: 35.0123 cm^3
• Polarizability: 12.991923 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-76°C; 75-77 °C(lit.)
• Partition Coefficient: 1.646

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
• TSCA Listed: false; 否
• 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: 95+%; 98%
• Empirical Formula (Hill Notation): C5H3NO3S

DETAILS

Sigma Aldrich - 302295

Packaging
5, 25 g in glass bottle