(2E)-3-(4-nitrophenyl)prop-2-enoyl chloride

• ChemBase ID: 57158
• Molecular Formular: C9H6ClNO3
• Molecular Mass: 211.60184
• Monoisotopic Mass: 211.00362074
• SMILES: c1c(ccc(c1)[N+](=O)[O-])/C=C/C(=O)Cl
• Canonical SMILES: ClC(=O)/C=C/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H6ClNO3/c10-9(12)6-3-7-1-4-8(5-2-7)11(13)14/h1-6H/b6-3+
• InChIKey: RUPXNPWALFDXJD-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-nitrophenyl)prop-2-enoyl chloride
• IUPAC Traditional name: (2E)-3-(4-nitrophenyl)prop-2-enoyl chloride
• Synonyms: (2E)-3-(4-Nitrophenyl)acryloyl chloride; trans-4-Nitrocinnamoyl chloride; 反式-4-硝基肉桂酰氯

Database IDs

• CAS Number: 61921-33-3
• MDL Number: MFCD00082549
• PubChem SID: 162061921; 24862452
• PubChem CID: 5971362

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6094
• LogD (pH = 7.4): 2.6094
• Log P: 2.6094
• Molar Refractivity: 54.2431 cm^3
• Polarizability: 19.552206 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-153 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: 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
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: O2NC6H4CH=CHCOCl

DETAILS

Sigma Aldrich - 364754

Packaging
5 g in glass bottle