CAS 33143-29-2 2,2-dimethyl-2H-1-benzopyran-6-carbonitrile (HCID 2779074)

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Basic information

CAS: 33143-29-2
Standard SMILES: CC1(C)C=Cc2cc(C#N)ccc2O1
InChIKey: YDEQIYMIVRCVAH-UHFFFAOYSA-N
Molecular formula: C12H11NO
Average molar mass: 185.22 g/mol
Monoisotopic mass: 185.08406397

Names & identifiers

Preferred name: 2,2-dimethyl-2H-1-benzopyran-6-carbonitrile
IUPAC: 2,2-dimethylchromene-6-carbonitrile
English name: 2,2-Dimethyl-2H-chromene-6-carbonitrile
Molecular formula: C12H11NO
Molecular weight: 185.22

Names & synonyms

2,2-Dimethyl-2H-1-benzopyran-6-carbonitrile2,2-diMeBCNRefChem:9085282,2-dimethyl-2H-chromene-6-carbonitrile33143-29-22,2-dimethylchromene-6-carbonitrileMFCD000849786-Cyano-2,2-diMethyl-2H-benzo-[b]-pyran6-Cyano-2,2-dimethyl-2H-chromene6-Cyano-2,2-dimethylchromene6-Cyano-2,2-dimethylbenzopyran;6-Cyano-2,2-dimethylchromene2H-1-Benzopyran-6-carbonitrile, 2,2-dimethyl-

Show more names

AKOS 918862,2-DiMethyl-6-cyanochroMene2,2-DiMethyl-6-cyano-2H-1-benzopyran2,2-Dimethyl-2H-chromeme-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-1-benzopyranMaybridge1_004898SCHEMBL506743orb3031361SCHEMBL8307384SCHEMBL30523681HMS555G14

Database identifiers

CAS: 33143-29-2
PubChem CID: 2779074
DTXSID

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 33 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 297

Physicochemical properties

Melting point: 45 · 45-49 °C(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Acetone, Chloroform, Dichloromethane, DMSO, Ethyl Acetate
form: Solid
color: Pale Yellow Crystalline
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
SMILES: CC1(C)Oc2ccc(cc2C=C1)C#N
CAS DataBase Reference: 33143 · 33143-29-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 2932990090
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H302
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications · 3 items

Uses6-Cyano-2,2-dimethyl-2H-benzo-[b]-pyran (cas# 33143-29-2) is a compound useful in organic synthesis.

Uses2,2-Dimethyl-2H-1-benzopyran-6-carbonitrile (6-Cyano-2,2-dimethylchromene) may be used in the synthesis of 3,4-epoxy-6-cyano-2,2-dimethylchromene via epoxidation.

General Description2,2-Dimethyl-2H-1-benzopyran-6-carbonitrile (6-Cyano-2,2-dimethyl-2H-1-benzopyran) is a substituted 2,2-dimethyl-2H-1-benzopyran. It can be synthesized by the condensation reaction between 1,1-diethoxy-3-methyl-2-butene and 4-cyanophenol in the presence of pyridine.