CAS 33097-13-1 4,6-Dichloro-2-(methylsulfanyl)pyrimidine-5-carbonitrile (HCID 4201620)

Names & identifiers

Preferred name: 4,6-Dichloro-2-(methylsulfanyl)pyrimidine-5-carbonitrile
IUPAC: 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonitrile
English name: 4,6-Dichloro-2-(methylthio)pyrimidine-5-carbonitrile
Molecular formula: C6H3Cl2N3S
Molecular weight: 220.08

Names & synonyms

4,6-dichloro-2-(methylsulfanyl)pyrimidine-5-carbonitrile4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonitrileRefChem:507971694-520-033097-13-14,6-Dichloro-2-(methylthio)pyrimidine-5-carbonitrile5-Cyano-4,6-dichloro-2-(methylthio)pyrimidineMFCD004744904,6-dichloro-2-methylthiopyrimidine-5-carbonitrile4,6-Dichloro-2-(methylthio)-pyrimidine-5-carbonitrileAKOS0079309054,6-Dichloro-2-(methylthio)pyrimidine-5-carbonitrile, 97%

Show more names

2-(Methylthio)-4,6-dichloro-5-cyanopyrimidine,6-DICHLORO-2-(METHYLTHIO)PYRIMIDINE-5-CARBONITRILE4,6-Dichloro-2-(methylthio)-5-pyrimidinecarbonitrile4,6-DICHLORO-2-(METHYLTHIO)PYRIMIDINE-5-CARBONITRILE ISO 9001：2015 REACH

BCP112894,6-dichloro-2-methylsulfanyl-pyrimidine-5-carbonitrile5-Pyrimidinecarbonitrile, 4,6-dichloro-2-(methylthio)-SCHEMBL2132489DTXSID80400786GLOOTGZVAHKTJS-UHFFFAOYSA-NSBB055916STL553875

Database identifiers

CAS: 33097-13-1
PubChem CID: 4201620
DTXSID: DTXSID80400786
EC Number: 694-520-0
Nikkaji: J2.771.329G

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 74.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 192

Physicochemical properties

Melting point: 103 · 103-105°C
Boiling point: 367.3 · 367.3±37.0 °C(Predicted)
Density: 1.58 · 1.58±0.1 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
solubility: Chloroform, Ethyl Acetate
form: Solid
pka: -7.56 · -7.56±0.39(Predicted)
color: Light Yellow
InChI: InChI=1S/C6H3Cl2N3S/c1-12-6-10-4(7)3(2-9)5(8)11-6/h1H3
InChIKey: GLOOTGZVAHKTJS-UHFFFAOYSA-N
SMILES: C1(SC)=NC(Cl)=C(C#N)C(Cl)=N1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Danger
Hazard statements: 301 · H301-H314
Precautionary statements: 260 · P260-P280-P301+P310+P330-P301+P330+P331-P303+P361+P353-P305+P351+P338
Hazard Codes: T,C
Risk Statements: 25 · 25-34
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 2923 · 2923
WGK Germany: 3 · 3
PackingGroup: Ⅲ
HS Code: 2933599590 · 2933599590
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 OralSkin · Acute Tox. 3 OralSkin Corr. 1B

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (95%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P264, P270, P280, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (95%)

Safety data

wgk: 3
ridadr: 2923
hs_code: 2933599590
risk_code: 25-34
Signal word: Danger
Symbol(GHS): GHS05,GHS06
hazard_code: T,C
safety_code: 26-36/37/39-45
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: Ⅲ
Hazard statements: H301-H314
Hazard Classifications: Acute Tox. 3 OralSkin Corr. 1B
Precautionary statements: P260-P280-P301+P310+P330-P301+P330+P331-P303+P361+P353-P305+P351+P338