CAS 13720-94-0 Ethyl 4-Chloroquinoline-3-carboxylate (HCID 268963)

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Basic information

CAS: 13720-94-0
Standard SMILES: CCOC(=O)c1cnc2ccccc2c1Cl
InChIKey: DWXQUAHMZWZXHP-UHFFFAOYSA-N
Molecular formula: C12H10ClNO2
Average molar mass: 235.66 g/mol
Monoisotopic mass: 235.04000624

Names & identifiers

Preferred name: Ethyl 4-Chloroquinoline-3-carboxylate
IUPAC: ethyl 4-chloroquinoline-3-carboxylate
English name: ETHYL 4-CHLORO-3-QUINOLINECARBOXYLATE
Molecular formula: C12H10ClNO2
Molecular weight: 235.67

Names & synonyms

Ethyl 4-Chloroquinoline-3-carboxylateDTXSID00296461RefChem:595400DTXCID00247599802-791-513720-94-0ETHYL 4-CHLORO-3-QUINOLINECARBOXYLATEMFCD001734074-Chloroquinoline-3-carboxylic acid ethyl ester3-Quinolinecarboxylic acid, 4-chloro-, ethyl esterSCHEMBL776014NSC-136916

Show more names

NSC 136916NSC 109461AURORA 181254-CHLORO-3-QUINOLINECARBOXYLATE4-CHLORO-QUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER4-chloro-3-Quinolinecarboxylic acid ethyl ester (6CI 8CI 9CI ACI)3-Quinolinecarboxylic acid, 4-chloro-, ethyl ester (6CI, 8CI, 9CI, ACI)

AC-2908Ethyl 4-chloro-quinoline-3-carboxylateSY003320ETHYL4-CHLOROQUINOLINE-3-CARBOXYLATE6J-051Ethyl 4-chloroquinoline-3-carboxylate, AldrichCPRBioneNSC136916

Database identifiers

CAS: 13720-94-0
PubChem CID: 268963
DTXSID

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 39.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 259

Physicochemical properties

Melting point: 46 · 46-48°C
Boiling point: 128 · 128-129 °C(Press: 0.2 Torr)
Density: 1.286 · 1.286
storage temp.: -20 °C · Storage temp. -20°C
pka: 1.78 · 1.78±0.24(Predicted)
form: powder to crystal
color: White to Orange to Green
InChI: 1S/C12H10ClNO2/c1-2-16-12(15)9-7-14-10-6-4-3-5-8(10)11(9)13/h3-7H,2H2,1H3
InChIKey: DWXQUAHMZWZXHP-UHFFFAOYSA-N
SMILES: CCOC(=O)c1cnc2ccccc2c1Cl
CAS DataBase Reference: 13720 · 13720-94-0(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.