6-chloro-2H-chromene-3-carbonitrile

• ChemBase ID: 41299
• Molecular Formular: C10H6ClNO
• Molecular Mass: 191.61374
• Monoisotopic Mass: 191.0137915
• SMILES: c12C=C(C#N)COc1ccc(c2)Cl
• Canonical SMILES: Clc1cc2C=C(COc2cc1)C#N
• InChI: InChI=1S/C10H6ClNO/c11-9-1-2-10-8(4-9)3-7(5-12)6-13-10/h1-4H,6H2
• InChIKey: KHQQZPGTELLAOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2H-chromene-3-carbonitrile
• IUPAC Traditional name: 6-chloro-2H-chromene-3-carbonitrile
• Synonyms: 6-Chloro-2H-chromene-3-carbonitrile

Database IDs

• CAS Number: 57543-67-6
• MDL Number: MFCD00052359
• PubChem SID: 162046062
• PubChem CID: 1475920

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4404316
• LogD (pH = 7.4): 2.4404316
• Log P: 2.4404316
• Molar Refractivity: 51.1777 cm^3
• Polarizability: 19.1825 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137 °C; 135-137°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%