6-chloro-4-oxo-4H-chromene-3-carbonitrile

• ChemBase ID: 146679
• Molecular Formular: C10H4ClNO2
• Molecular Mass: 205.59726
• Monoisotopic Mass: 204.99305605
• SMILES: c1cc2c(cc1Cl)c(=O)c(co2)C#N
• Canonical SMILES: N#Cc1coc2c(c1=O)cc(cc2)Cl
• InChI: InChI=1S/C10H4ClNO2/c11-7-1-2-9-8(3-7)10(13)6(4-12)5-14-9/h1-3,5H
• InChIKey: JHWOLPAENJJAJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-oxo-4H-chromene-3-carbonitrile
• IUPAC Traditional name: 6-chloro-4-oxochromene-3-carbonitrile
• Synonyms: 6-Chloro-4-oxo-4H-1-benzopyran-3-carbonitrile; 6-Chloro-3-cyanochromone; 6-Chloro-3-cyanochromone; 6-Chlorochromone-3-carbonitrile; 6-氯-4-氧代-4H-1-苯并吡喃-3-腈; 6-氯色酮-3-腈

Database IDs

• CAS Number: 50743-20-9
• MDL Number: MFCD00191905
• PubChem SID: 24864888; 162240872
• PubChem CID: 736019

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.085384
• LogD (pH = 7.4): 2.085384
• Log P: 2.085384
• Molar Refractivity: 51.1465 cm^3
• Polarizability: 19.211529 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209-211 °C(lit.); 212-213°C

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H4ClNO2

DETAILS

Sigma Aldrich - 401951

Packaging
1 g in glass bottle