4-chloro-2-oxo-2H-chromene-3-carbaldehyde

• ChemBase ID: 40639
• Molecular Formular: C10H5ClO3
• Molecular Mass: 208.5979
• Monoisotopic Mass: 207.9927217
• SMILES: c1(c(c2c(oc1=O)cccc2)Cl)C=O
• Canonical SMILES: O=Cc1c(=O)oc2c(c1Cl)cccc2
• InChI: InChI=1S/C10H5ClO3/c11-9-6-3-1-2-4-8(6)14-10(13)7(9)5-12/h1-5H
• InChIKey: CLLLQUGVEQADNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-oxo-2H-chromene-3-carbaldehyde
• IUPAC Traditional name: 4-chloro-2-oxochromene-3-carbaldehyde
• Synonyms: 4-Chloro-3-formylcoumarin; 4-Chloro-2-oxo-2H-chromene-3-carbaldehyde; 4-氯-3-甲酰基香豆素

Database IDs

• CAS Number: 50329-91-4
• MDL Number: MFCD00179896
• PubChem SID: 24879107; 162045402
• PubChem CID: 737580

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3660495
• LogD (pH = 7.4): 1.3660495
• Log P: 1.3660495
• Molar Refractivity: 51.4137 cm^3
• Polarizability: 19.504137 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C; 126-130 °C(lit.); 127 - 129 °C; 127-129°C
• Hydrophobicity(logP): 1.979

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C10H5ClO3

DETAILS

Sigma Aldrich - 550337

Packaging
5 g in glass bottle