6-Chloropyrimidine-4-carbonyl chloride

HCID 18422098CAS 263270-52-6

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Basic information

Standard SMILES: O=C(Cl)c1cc(Cl)ncn1
InChIKey: FAJZIXITZFFSPC-UHFFFAOYSA-N
Molecular formula: C5H2Cl2N2O
Average molar mass: 176.99 g/mol
Monoisotopic mass: 175.95441804

Names & identifiers

Preferred name: 6-Chloropyrimidine-4-carbonyl chloride
IUPAC: 6-chloropyrimidine-4-carbonyl chloride
English name: 4-Pyrimidinecarbonyl chloride, 6-chloro- (9CI)
Molecular formula: C5H2Cl2N2O
Molecular weight: 176.99

Names & synonyms

6-chloropyrimidine-4-carbonyl chloride263270-52-6DTXSID50593614RefChem:308150DTXCID005443784-PYRIMIDINECARBONYL CHLORIDE, 6-CHLORO-MFCD125472226-Chloropyrimidine-4-carbonylchloride6-chloropyrimidine-4-carboxylic acid chlorideSCHEMBL550087FAJZIXITZFFSPC-UHFFFAOYSA-N6-chloropyrimidine-4carbonyl chloride

Show more names

6-chloro-pyrimidine-4-carbonyl chloride4-Pyrimidinecarbonyl chloride, 6-chloro- (9CI)

6-chloro-4-pyrimidinecarbonyl chlorideAKOS025142357NS-01489SY261228DB-0130946-chloropyrimidin-4-carboxylic acid chloride6-chloro-pyrimidin-4-carboxylic acid chloride6-chloro-pyrimidine-4-carboxylic acid chloride

Database identifiers

CAS: 263270-52-6
PubChem CID: 18422098
DTXSID: DTXSID50593614

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 42.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 142

Physicochemical properties

Boiling point: 261.9 · 261.9±20.0 °C(Predicted)
Density: 1.549 · 1.549±0.06 g/cm3(Predicted)
pka: -4.89 · -4.89±0.18(Predicted)
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H312-H314-H332
Precautionary statements: 260 · P260-P261-P264-P270-P271-P280-P301+P312-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P312-P321-P322-P330-P363-P405-P501

Safety & regulation

Safety data

Signal word: Danger
Symbol(GHS): GHS05,GHS07
Hazard statements: H302-H312-H314-H332
Precautionary statements: P260-P261-P264-P270-P271-P280-P301+P312-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P312-P321-P322-P330-P363-P405-P501