6,8-dichloro-4-oxo-4H-chromene-3-carbonitrile

• ChemBase ID: 146657
• Molecular Formular: C10H3Cl2NO2
• Molecular Mass: 240.04232
• Monoisotopic Mass: 238.9540837
• SMILES: c1c(cc(c2c1c(=O)c(co2)C#N)Cl)Cl
• Canonical SMILES: N#Cc1coc2c(c1=O)cc(cc2Cl)Cl
• InChI: InChI=1S/C10H3Cl2NO2/c11-6-1-7-9(14)5(3-13)4-15-10(7)8(12)2-6/h1-2,4H
• InChIKey: YERQUFAYRCSXEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dichloro-4-oxo-4H-chromene-3-carbonitrile
• IUPAC Traditional name: 6,8-dichloro-4-oxochromene-3-carbonitrile
• Synonyms: 6,8-Dichloro-4-oxo-4H-1-benzopyran-3-carbonitrile; 6,8-Dichloro-3-cyanochromone; 6,8-二氯-4-氧-4H-1-苯并吡喃-3-甲腈; 6,8-二氯-3-氰基色酮

Database IDs

• CAS Number: 72798-32-4
• MDL Number: MFCD00192004
• PubChem SID: 162240850; 24865038
• PubChem CID: 736020

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6894286
• LogD (pH = 7.4): 2.6894286
• Log P: 2.6894286
• Molar Refractivity: 55.9513 cm^3
• Polarizability: 21.18241 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-174 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Empirical Formula (Hill Notation): C10H3Cl2NO2

DETAILS

Sigma Aldrich - 401986

Packaging
1 g in glass bottle