CAS 814918-95-1 5-Bromo-4-chlorothieno[2,3-d]pyrimidine (HCID 45480299)

Substructure search Find similar structures

Basic information

CAS: 814918-95-1
Standard SMILES: Clc1ncnc2scc(Br)c12
InChIKey: IKCKRHCJPVDELP-UHFFFAOYSA-N
Molecular formula: C6H2BrClN2S
Average molar mass: 249.52 g/mol
Monoisotopic mass: 247.88105884

Names & identifiers

Preferred name: 5-Bromo-4-chlorothieno[2,3-d]pyrimidine
IUPAC: 5-bromo-4-chlorothieno[2,3-d]pyrimidine
English name: 5-bromo-4-chlorothieno[2,3-d]pyrimidine
Molecular formula: C6H2BrClN2S
Molecular weight: 249.52

Names & synonyms

5-bromo-4-chlorothieno[2,3-d]pyrimidineDTXSID106702935-bromo-4-chlorothieno(2,3-d)pyrimidineRefChem:533681DTXCID50621042989-392-0814918-95-1MFCD110427395-bromo-4-chloro-thieno[2,3-d]pyrimidineThieno[2,3-d]pyrimidine, 5-bromo-4-chloro-SCHEMBL868188IKCKRHCJPVDELP-UHFFFAOYSA-N

Show more names

5-BroMo-4-chlorothieno[2,...5-bromo-4-chlorothienol [2, 3-d] pyrimidine5-bromo-4-chlorothieno[2,3-d]pyrimidine ISO 9001：2015 REACH

AKOS015919567PB34550DS-11586SY023109CS-0006619EN300-1588367F092358Z1269232182

Database identifiers

CAS: 814918-95-1
PubChem CID: 45480299
DTXSID: DTXSID10670293
EC Number: 989-392-0

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 54 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 160

Physicochemical properties

Boiling point: 345.5 · 345.5±37.0 °C(Predicted)
Density: 1.955 · 1.955±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: -0.31 · -0.31±0.40(Predicted)
Appearance: White to yellow Solid
CAS DataBase Reference: 814918 · 814918-95-1
Symbol(GHS): 7 · GHS07
Signal word: warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P264-P270-P301+P312-P330-P501-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405