3-Methylthiophene CAS NO.616-44-4

1. Introduction of3-Methylthiophene

The 3-Methylthiophene, with its CAS NO616-44-4, is a kind of …

1. Introduction of 3-Methylthiophene

 

The 3-Methylthiophene, with its CAS NO 616-44-4, is a kind of colorless transparent liquid. It has synonyms of 5-17-01-00331 (Beilstein Handbook Reference);3-Thiotolene;Thiophene,3-methyl- and beta-Methylthiophene. 3-Methylthiophene should be stored in shady and cool warehouse.
 

2. Properties of 3-Methylthiophene

 

(1) XLogP3 2.3  (2) H-Bond Acceptor 1  (3) Exact Mass 98.019021
(4) MonoIsotopic Mass 98.019021  (5) Topological Polar Surface Area 28.2
(6) Heavy Atom Count 6  (7) Complexity 43.2 (8) Covalently-Bonded Unit Count 1
(9) Feature 3D Ring Count 1 (10) Conformer Sampling RMSD 0.4
(11) CID Conformer Count 1
 

 

3. Structure descriptors of 3-Methylthiophene

 

IUPAC Name: 3-methylthiophene

InChI: InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3

InChIKey: QENGPZGAWFQWCZ-UHFFFAOYSA-N

Canonical SMILES : CC1=CSC=C1
 

4. Toxicity data of 3-Methylthiophene

 

 

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mammal (species unspecified)	LC50	inhalation	18gm/m3 (18000mg/m3)	Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(5), Pg. 61, 1986.
mammal (species unspecified)	LC50	unreported	1600mg/kg (1600mg/kg)	Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(5), Pg. 61, 1986.
mouse	LC50	inhalation	18gm/m3/2H (18000mg/m3)	"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 87, 1982
mouse	LC50	oral	1800mg/kg (1800mg/kg)	"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 87, 1982