Methyl 2,6-dichloroisonicotinate

HCID 93237

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 42521-09-5
Standard SMILES: COC(=O)c1cc(Cl)nc(Cl)c1
InChIKey: XSKGHSUHOYEBTK-UHFFFAOYSA-N
Molecular formula: C7H5Cl2NO2
Average molar mass: 206.02 g/mol
Monoisotopic mass: 204.96973376

Names & identifiers

Preferred name: Methyl 2,6-dichloroisonicotinate
IUPAC: methyl 2,6-dichloropyridine-4-carboxylate
English name: Methyl 2,6-dichloroisonicotinate
Molecular formula: C7H5Cl2NO2
Molecular weight: 206.03

Names & synonyms

Methyl 2,6-dichloroisonicotinate42521-09-5EINECS 255-868-54-Pyridinecarboxylic acid, 2,6-dichloro-, methyl esterDTXSID10195310RefChem:812971DTXCID20117801255-868-5Methyl 2,6-dichloropyridine-4-carboxylateMethyl2,6-dichloroisonicotinateMFCD000444092,6-Dichloro-4-pyridinecarboxylic acid methyl ester

Show more names

Methyl 2,6-dichloroi6-dichloropyridine-4-carboxylateMethyl 2,6-dichloroisonicotinoateMethyl 2,6-dichloro-4-pyridinecarboxylate2,6-Dichloro-isonicotinic acid methyl esterMethyl 2,6-dichloro-isopyridin-3-carboxylateMethyl 2,6-dichloropyridine-4-carboxylate 97%METHYL 2,6-DICHLORO-4-PYRIDINE-CARBOXYLIC ACID

XSKGHSUHOYEBTK-UHFFFAOYSA-methyl 2, 6-dichloro-isonicotinateMethyl 2,6-dichloroisonicotinate #STK783532AC-146342,6-dichloroisonicotinic acid methyl estermethyl-2,6-dichloroisonicotinateUVT9VVW6XG

Database identifiers

CAS: 42521-09-5
PubChem CID: 93237
DTXSID: DTXSID10195310
UNII: UVT9VVW6XG
EC Number: 255-868-5
Nikkaji: J236.707F

Properties

Computed structural properties

XLogP: 2.6
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: 167

Physicochemical properties

Melting point: 82 °C · 82 °C
Boiling point: 298 ℃ · 298℃
Density: 1.426 · 1.426
Flash point: 134 ℃ · 134℃
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Sparingly Soluble (0.13 g/L) (25°C)
pka: -4.32 · -4.32±0.10(Predicted)
form: powder
color: White
InChI: InChI=1S/C7H5Cl2NO2/c1-12-7(11)4-2-5(8)10-6(9)3-4/h2-3H,1H3
InChIKey: XSKGHSUHOYEBTK-UHFFFAOYSA-N
SMILES: C1(Cl)=NC(Cl)=CC(C(OC)=O)=C1
CAS DataBase Reference: 42521 · 42521-09-5(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2933399990 · 2933399990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.