2H-1-Benzopyran-3-carbonitrile

Modify Date: 2025-08-25 08:25:10

2H-1-Benzopyran-3-carbonitrile structure	Common Name	2H-1-Benzopyran-3-carbonitrile
	CAS Number	57543-66-5	Molecular Weight	157.16900
	Density	1.2g/cm3	Boiling Point	305.8ºC at 760 mmHg
	Molecular Formula	C₁₀H₇NO	Melting Point	N/A
	MSDS	N/A	Flash Point	128.9ºC

Name	2h-chromene-3-carbonitrile
Synonym	More Synonyms

Density	1.2g/cm3
Boiling Point	305.8ºC at 760 mmHg
Molecular Formula	C₁₀H₇NO
Molecular Weight	157.16900
Flash Point	128.9ºC
Exact Mass	157.05300
PSA	33.02000
LogP	1.98598
Index of Refraction	1.602
InChIKey	NQOLOKKZYCSJRL-UHFFFAOYSA-N
SMILES	N#CC1=Cc2ccccc2OC1

CHEMICAL IDENTIFICATION

RTECS NUMBER :: DJ2170000

CHEMICAL NAME :: 2H-1-Benzopyran-3-carbonitrile

CAS REGISTRY NUMBER :: 57543-66-5

BEILSTEIN REFERENCE NO. :: 0125853

LAST UPDATED :: 199612

DATA ITEMS CITED :: 1

MOLECULAR FORMULA :: C10-H7-N-O

MOLECULAR WEIGHT :: 157.18

WISWESSER LINE NOTATION :: T66 BO CHJ DCN

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 900 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: EJMCA5 European Journal of Medicinal Chemistry--Chimie Therapeutique. (Editions Scientifiques Elsevier, 29 rue Buffon, F-75005, Paris, France) V.9- 1974- Volume(issue)/page/year: 11,81,1976

Hazard Codes	Xn

Salicylaldehyde

CAS#:90-02-8

Acrylonitrile

CAS#:107-13-1

~82%

2H-1-Benzopyran...

CAS#:57543-66-5

Literature: Song, Song; Zhu, Shou-Fei; Pu, Liu-Yang; Zhou, Qi-Lin Angewandte Chemie - International Edition, 2013 , vol. 52, # 23 p. 6072 - 6075 Angew. Chem., 2013 , vol. 125, # 23 p. 6188 - 6191

2-Methylbenzyl ...

CAS#:89-95-2

Acrylonitrile

CAS#:107-13-1

~78%

2H-1-Benzopyran...

CAS#:57543-66-5

Literature: Ravichandran Synthetic Communications, 2001 , vol. 31, # 8 p. 1233 - 1235

Salicylaldehyde

CAS#:90-02-8

2H-1-Benzopyran...

CAS#:57543-66-5

Literature: Taylor; Tomlinson Journal of the Chemical Society, 1950 , p. 2724

Precursor 3
CAS#:90-02-8 Salicylaldehyde CAS#:107-13-1 Acrylonitrile CAS#:89-95-2 2-Methylbenzyl ...
DownStream 10
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CAS#:115822-61-2 2h-chromen-3-yl... CAS#:115822-64-5 3-(CHLOROMETHYL...