2,2-dimethyl-2H-chromene-6-carbonitrile

• ChemBase ID: 82777
• Molecular Formular: C12H11NO
• Molecular Mass: 185.22184
• Monoisotopic Mass: 185.08406398
• SMILES: O1c2ccc(cc2C=CC1(C)C)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)C=CC(O2)(C)C
• InChI: InChI=1S/C12H11NO/c1-12(2)6-5-10-7-9(8-13)3-4-11(10)14-12/h3-7H,1-2H3
• InChIKey: YDEQIYMIVRCVAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-2H-chromene-6-carbonitrile
• IUPAC Traditional name: 2,2-dimethylchromene-6-carbonitrile
• Synonyms: 6-Cyano-2,2-dimethylchromene; 2,2-Dimethyl-2H-1-benzopyran-6-carbonitrile; 2,2-dimethyl-2H-chromene-6-carbonitrile; 2,2-Dimethyl-2H-1-benzopyran-6-carbonitrile; 2,2-Dimethyl-6-cyano-2H-1-benzopyran; 2,2-Dimethyl-6-cyanochromene; 6-Cyano-2,2-dimethyl-2H-benzo-[b]-pyran; 2,2-二甲基-6-氰基-2H 香豆素; 2,2-二甲基-2H-1-苯并吡喃-6-甲腈

Database IDs

• CAS Number: 33143-29-2
• MDL Number: MFCD00084978
• PubChem SID: 162069896; 24871435
• PubChem CID: 2779074

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7299654
• LogD (pH = 7.4): 2.7299654
• Log P: 2.7299654
• Molar Refractivity: 56.173 cm^3
• Polarizability: 21.151236 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; DMSO; Ethyl Acetate
• Apperance: Pale Yellow Crystalline Solid
• Melting Point: 35-38°C; 45-49 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H11NO

DETAILS

Sigma Aldrich - 477982

Packaging
1 g in glass bottle