Methyl 4-chlorocinnoline-3-carboxylate

HCID 20187472

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Basic information

CAS: 104680-31-1
Standard SMILES: COC(=O)c1nnc2ccccc2c1Cl
InChIKey: PMXSNEURQGNVGW-UHFFFAOYSA-N
Molecular formula: C10H7ClN2O2
Average molar mass: 222.63 g/mol

Names & identifiers

Preferred name: Methyl 4-chlorocinnoline-3-carboxylate
IUPAC: methyl 4-chlorocinnoline-3-carboxylate
English name: Methyl 4-chlorocinnoline-3-carboxylate
Molecular formula: C10H7ClN2O2
Molecular weight: 222.63

Names & synonyms

methyl 4-chlorocinnoline-3-carboxylate104680-31-1RefChem:816364980-386-3SCHEMBL1123455PMXSNEURQGNVGW-UHFFFAOYSA-NEEA68031methyl4-chlorocinnoline-3-carboxylateAKOS026729943DB-195537EN300-74673G60227

Show more names

3-Cinnolinecarboxylic acid, 4-chloro-, methyl ester

4-Chloro-3-cinnolinecarboxylic acid methyl ester

Database identifiers

CAS: 104680-31-1
PubChem CID: 20187472
EC Number: 980-386-3

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 52.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 250

Physicochemical properties

Boiling point: 373.3 · 373.3±45.0 °C(Predicted)
Density: 1.392 · 1.392±0.06 g/cm3(Predicted)
pka: -1.88 · -1.88±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338

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.