CAS 34772-97-9 5-Chloro-2(1H)-pyrimidinethione (HCID 7140345)

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Basic information

CAS: 34772-97-9
Standard SMILES: S=c1ncc(Cl)c[nH]1
InChIKey: YQPFSEFXQRQMHG-UHFFFAOYSA-N
Molecular formula: C4H3ClN2S
Average molar mass: 146.6 g/mol
Monoisotopic mass: 145.97054678

Names & identifiers

Preferred name: 5-Chloro-2(1H)-pyrimidinethione
IUPAC: 5-chloro-1H-pyrimidine-2-thione
English name: 2(1H)-Pyrimidinethione, 5-chloro- (9CI)
Molecular formula: C4H3ClN2S
Molecular weight: 146.6

Names & synonyms

34772-97-9DTXSID508735695-Chloro-2(1H)-pyrimidinethioneRefChem:302263DTXCID5010117945-Chloropyrimidine-2(1H)-thione5-chloropyrimidine-2-thiol5-chloro-1H-pyrimidine-2-thione2(1H)-Pyrimidinethione, 5-chloro- (9CI)MFCD074400925-Chloropyrimidine-2-thioneSCHEMBL1002529

Show more names

5-chloro-2-thiopyrimidinone5-Chloro-2-mercaptopyrimidine5-Chloropyrimidine-2-thiol 95%5-Chloro-2-(1H)-pyrimidin thione5-Chloro-2-(1H)-pyrimidine-thione2(1H)-Pyrimidinethione, 5-chloro-

SCHEMBL10971985SCHEMBL10976392YQPFSEFXQRQMHG-UHFFFAOYSA-N5-Chloropyrimidine-2-thiol, 95%AKOS000320040AKOS006351264SB55630SY372020

Database identifiers

CAS: 34772-97-9
PubChem CID: 7140345
DTXSID: DTXSID50873569
EC Number: 695-561-7

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 56.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 173

Physicochemical properties

Melting point: 210 · 210-225°C
Boiling point: 207.8 · 207.8±50.0 °C(Predicted)
Density: 1.53 · 1.53±0.1 g/cm3(Predicted)
pka: 4.54 · 4.54±0.10(Predicted)
form: solid
InChI: 1S/C4H3ClN2S/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)
InChIKey: YQPFSEFXQRQMHG-UHFFFAOYSA-N
SMILES: Sc1ncc(Cl)cn1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H318
Precautionary statements: 280 · P280-P301+P312+P330-P305+P351+P338+P310
Hazard Codes: Xn
Risk Statements: 22 · 22-41

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.