3-oxo-3H-benzo[f]chromene-2-carbonyl chloride

• ChemBase ID: 156197
• Molecular Formular: C14H7ClO3
• Molecular Mass: 258.65658
• Monoisotopic Mass: 258.00837176
• SMILES: c1ccc2c(c1)ccc1c2cc(c(=O)o1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1cc2c(oc1=O)ccc1c2cccc1
• InChI: InChI=1S/C14H7ClO3/c15-13(16)11-7-10-9-4-2-1-3-8(9)5-6-12(10)18-14(11)17/h1-7H
• InChIKey: UZXZSPGHNLGPIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3H-benzo[f]chromene-2-carbonyl chloride
• IUPAC Traditional name: 3-oxobenzo[f]chromene-2-carbonyl chloride
• Synonyms: 3-Oxobenzo[f]chromene-2-carbonyl chloride; 5,6-Benzocoumarin-3-carbonyl chloride; 3-Oxo-3H-benzo[f]chromene-2-carbonyl chloride

Database IDs

• CAS Number: 71942-38-6
• MDL Number: MFCD01793840
• Beilstein Number: 4946604
• PubChem SID: 162250335
• PubChem CID: 1989187

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.893409
• LogD (pH = 7.4): 2.893409
• Log P: 2.893409
• Molar Refractivity: 67.9316 cm^3
• Polarizability: 26.966108 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: chloroform: soluble; DMF: soluble
• Hydrophobicity(logP): 2.01
• Fluorescence: λex 370 nm; λem 440 nm in methanol

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• 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 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (HPCE); 95%
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C14H7ClO3

DETAILS

Sigma Aldrich - 12340

Other Notes
Fluorescent derivitization of hydroxyl compounds1