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HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 5418133Generated: October 23, 2026

4-chloro-8-fluoro-5H-pyrimido[5,4-b]indole

TIMTEC-BB SBB011482 · 4-chloro-8-fluoro-5H-pyrimido[5,6-b]indole · 1-CHLORO-6-FLUORO-9H-2,4,9-TRIAZA-FLUORENE · 4-Chloro-8-fluoro-5H-pyrimido[5,4-b]indole · 5H-Pyrimido[5,4-b]indole, 4-chloro-8-fluoro-

https://huagongshe.com/en/chemical/5418133

4-chloro-8-fluoro-5H-pyrimido[5,4-b]indole molecular structure

Identifiers & Physical Properties

CAS No.331443-96-0
Molecular formulaC10H5ClFN3
Average molar mass221.62 g/mol
Monoisotopic mass221.01560306 g/mol
SMILESFc1ccc2[nH]c3c(Cl)ncnc3c2c1
InChIKeyJJDNZPROOPECEV-UHFFFAOYSA-N
PubChem CID5418133
ChEMBLCHEMBL1444165
EC No.873-152-6
DTXSIDDTXSID201326786

Chemical & Physical Properties

XLogP2.8
Topological polar surface area41.6
Hydrogen bond donors1
Hydrogen bond acceptors3
Rotatable bonds0
Heavy atoms15
Formal charge0
Complexity253
Solubility7.9 [ug/mL] (The mean of the results at pH 7.4)
Boiling point419.7±40.0 °C(Predicted)
Density1.599±0.06 g/cm3(Predicted)
pKa (acidity coefficient)11.48±0.30(Predicted)
GHS pictogramGHS07
Signal wordWarning
GHS hazard statementsH319-H315-H335-H302
GHS precautionary statementsP264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Hazard symbolsXi
Hazard classIRRITANT

Safety & Regulations

GHS classificationWarningH302 (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.
Signal wordWarning
GHS pictogramGHS07
Hazard symbolsXi
Hazard classIRRITANT
GHS hazard statementsH319-H315-H335-H302
GHS precautionary statementsP264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362