4-Chloro-7-methylthieno(3,2-d)pyrimidine

HCID 2777586CAS 175137-21-0

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1csc2c(Cl)ncnc12
InChIKey: IYJDOVYAFDVIDB-UHFFFAOYSA-N
Molecular formula: C7H5ClN2S
Average molar mass: 184.65 g/mol
Monoisotopic mass: 183.98619684

Names & identifiers

Preferred name: 4-Chloro-7-methylthieno(3,2-d)pyrimidine
IUPAC: 4-chloro-7-methylthieno[3,2-d]pyrimidine
English name: 4-Chloro-7-methylthieno[3,2-d]pyrimidine
Molecular formula: C7H5ClN2S
Molecular weight: 184.65

Names & synonyms

4-chloro-7-methylthieno[3,2-d]pyrimidine175137-21-0DTXSID603805774-Chloro-7-methylthieno(3,2-d)pyrimidineRefChem:291933DTXCID40331603639-284-1Thieno[3,2-d]pyrimidine, 4-chloro-7-methyl-MFCD002052024-chloro-7-methyl-thieno[3,2-d]pyrimidineSCHEMBL358216Thieno[3,2-d]pyrimidine,4-chloro-7-methyl-

Show more names

Compound Fr12507BUTTPARK 46\18-894-Chloro-7-Methylthieno[3...7-CHLORO-3-METHYLTHIENO(3,2-D)PYRIMIDINE4-Chloro-7-methylthieno[2,3-d]pyrimidine4-Chloro-7-methylthieno[3,2-d]pyrimidine97%4-Chloro-7-methylthieno[3,2-d]pyrimidine 97%4-CHLORO-7-METHYLTHIENO[3,2-D]PYRIMIDINE ISO 9001：2015 REACH

orb3169968SCHEMBL20895572Fr12507CS-D1272STR06851SBB054737AKOS006228233PB15656

Database identifiers

CAS: 175137-21-0
PubChem CID: 2777586
DTXSID: DTXSID60380577
EC Number: 639-284-1
Nikkaji: J2.865.933D

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 54 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 155

Physicochemical properties

Melting point: 124 °C · 124 °C
Boiling point: 301.3 · 301.3±37.0 °C(Predicted)
Density: 1.445 · 1.445±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 0.78 · 0.78±0.40(Predicted)
Appearance: Off-white to light yellow Solid
InChI: InChI=1S/C7H5ClN2S/c1-4-2-11-6-5(4)9-3-10-7(6)8/h2-3H,1H3
InChIKey: IYJDOVYAFDVIDB-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=C2SC=C(C)C2=N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P301+P312-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36
Safety Statements: 26 · 26
Hazard Note: Irritant
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (60%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.