4-(Trifluoromethyl)pyrimidine-2-thiol - CAS 136547-17-6

Name: 4-(Trifluoromethyl)pyrimidine-2-thiol
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB050590
Product Name:	4-(Trifluoromethyl)pyrimidine-2-thiol
CAS:	136547-17-6
Synonyms:	2(1H)-Pyrimidinethione, 6-(trifluoromethyl)-; 2(1H)-Pyrimidinethione, 4-(trifluoromethyl)-; 6-(Trifluoromethyl)-2(1H)-pyrimidinethione; 2-Mercapto-4-trifluoromethylpyrimidine; 3-(Trifluoromethyl)-2-pyrimidinethiol; 4-Trifluoromethyl-2-pyrimidinethione

Technical Data

IUPAC Name:	6-(trifluoromethyl)-1H-pyrimidine-2-thione
Molecular Weight:	180.15
Molecular Formula:	C5H3F3N2S
Canonical SMILES:	C1=C(NC(=S)N=C1)C(F)(F)F
InChI:	InChI=1S/C5H3F3N2S/c6-5(7,8)3-1-2-9-4(11)10-3/h1-2H,(H,9,10,11)
InChI Key:	HDGJASCXBNRLGA-UHFFFAOYSA-N
Boiling Point:	146.0±50.0°C at 760 mmHg
Melting Point:	164-166°C
Purity:	≥95%
Density:	1.54±0.1 g/cm3
Appearance:	Orange needle crystalline solid
Storage:	Store at 2-8°C under inert gas (nitrogen or Argon)

GHS Hazard Statement:	H301 (97.5%): Toxic if swallowed [Danger Acute toxicity, oral]; H311 (97.5%): Toxic in contact with skin [Danger Acute toxicity, dermal]; H331 (97.5%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	241
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	179.99690376
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	179.99690376
Rotatable Bond Count:	0
Topological Polar Surface Area:	56.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8