Methyl 2,5-Dichloronicotinate

HCID 2764318CAS 67754-03-4

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Basic information

Standard SMILES: COC(=O)c1cc(Cl)cnc1Cl
InChIKey: CNPFXYWTMBTSSI-UHFFFAOYSA-N
Molecular formula: C7H5Cl2NO2
Average molar mass: 206.02 g/mol
Monoisotopic mass: 204.96973376

Names & identifiers

Preferred name: Methyl 2,5-Dichloronicotinate
IUPAC: methyl 2,5-dichloropyridine-3-carboxylate
English name: Methyl 2,5-dichloronicotinate
Molecular formula: C7H5Cl2NO2
Molecular weight: 206.03

Names & synonyms

methyl 2,5-dichloronicotinate67754-03-4DTXSID40377400RefChem:353675DTXCID50328428811-114-2methyl 2,5-dichloropyridine-3-carboxylateMFCD038448572,5-DICHLORO-NICOTINIC ACID METHYL ESTER2,5-Dichloronicotinic Acid Methyl EsterSTK503438CS-W005635

Show more names

5-dichloronicotinateMethyl2,5-Dichloronicotinate>5-dichloropyridine-3-carboxylate2,5-Dichloropyridine-3-carboxylic Acid Methyl Ester2,5-dichloro-3-pyridinecarboxylic acid methyl esterMethyl 2,5-dichloropyridine-3-carboxylate, 2,5-Dichloro-3-(methoxycarbonyl)pyridine

AB16809SY051126AMY101283-PYRIDINECARBOXYLIC ACID, 2,5-DICHLORO-, METHYL ESTERBB 0260046FT-0647242SCHEMBL473981SCHEMBL30816026

Database identifiers

CAS: 67754-03-4
PubChem CID: 2764318
DTXSID: DTXSID40377400
EC Number: 811-114-2

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 39.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 177

Physicochemical properties

Melting point: 38 · 38-40°C
Boiling point: 267 ℃ · 267℃
Density: 1.426 · 1.426
Flash point: 115 ℃ · 115℃
storage temp.: Inert atmosphere,Room Temperature
form: powder to crystal
pka: -3.78 · -3.78±0.10(Predicted)
color: White to Almost white
InChI: InChI=1S/C7H5Cl2NO2/c1-12-7(11)5-2-4(8)3-10-6(5)9/h2-3H,1H3
InChIKey: CNPFXYWTMBTSSI-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=C(Cl)C=C1C(OC)=O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
HazardClass: IRRITANT
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (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 CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2933399990
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313