4-Chloro-2-methylthiopyrimidine (HCID 97113)

Names & identifiers

Preferred name: 4-Chloro-2-methylthiopyrimidine
IUPAC: 4-chloro-2-methylsulfanylpyrimidine
English name: 4-Chloro-2-methylthiopyrimidine
Molecular formula: C5H5ClN2S
Molecular weight: 160.62

Names & synonyms

49844-90-84-Chloro-2-methylthiopyrimidine4-Chloro-2-(methylthio)pyrimidinepyrimidine, 4-chloro-2-(methylthio)-DTXSID60198114EINECS 256-500-6NSC 100866RefChem:98390DTXCID90120605256-500-6DFOHHQRGDOQMKG-UHFFFAOYSA-N4-chloro-2-(methylsulfanyl)pyrimidine

Show more names

4-Chloro-2-(methylthio)pyrimidine 97%4-Chloro-2-(Methylthio)py...2-methylthio-4-chloropyrimine2-(Methylthio)-4-chloropyrimidine4-Chloro-2-methylthiopyrimidine,97%4-Chloro-2-(methylmercapto)pyrimidine

4-chloro-2-methylsulfanylpyrimidine4-Chloro-2-methylsulfanyl-pyrimidineMFCD00006083SCHEMBL189476-Chloro-2-methylthiopyrimidinePS-57424-chloro-2-(methylthio) pyrimidineNSC100866

Database identifiers

CAS: 49844-90-8
PubChem CID: 97113
DTXSID: DTXSID60198114
EC Number: 256-500-6
Nikkaji: J240.165G

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 51.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 91

Physicochemical properties

Melting point: 2 °C · −2 °C(lit.)
Boiling point: 139 · 139-140 °C36 mm Hg(lit.)
Density: 1.381 g/mL · 1.381 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.6(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: liquid
pka: -0.56 · -0.56±0.20(Predicted)
color: Colorless to Red to Green
Water Solubility: Not miscible or difficult to mix in water.
Sensitive: Hygroscopic
BRN: 118042 · 118042
InChI: InChI=1S/C5H5ClN2S/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3
InChIKey: DFOHHQRGDOQMKG-UHFFFAOYSA-N
SMILES: C1(SC)=NC=CC(Cl)=N1
CAS DataBase Reference: 49844 · 49844-90-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 280 · P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 1760 · UN 1760 8/PG 2
WGK Germany: 3 · 3
F: 10 · 10-13-23
Hazard Note: Corrosive/Hygroscopic
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29335990 · 29335990
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 B · Skin Corr. 1B
Limited Quantities: 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (97.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

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

Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (97.9%)

Safety data

F: 10-13-23
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1760 8/PG 2
hs_code: 29335990
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
hazard_note: Corrosive/Hygroscopic
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H314
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405

Chemistry & industry

Applications · 2 items

UsesIt finds it application as a building block used in medicinal chemistry synthesis. 4-Chloro-2-methylthiopyrimidine is used in the total synthesis of the marine alkaloid variolin B1 and 2-hydroxy-4-pyrimidinecarboxylic acid. It is also used in the synthesis of 2,4-disubstituted pyrimidines, a novel class of KDR kinase inhibitors.

Uses4-Chloro-2-methylthiopyrimidine was used in the total synthesis of the marine alkaloid variolin B1 and 2-hydroxy-4-pyrimidinecarboxylic acid. It was used in the synthesis of 2,4-disubstituted pyrimidines, a novel class of KDR kinase inhibitors. It was used as building block in medicinal chemistry synthesis.