Methyl 6-formylpyridine-3-carboxylate

HCID 586269

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Basic information

CAS: 10165-86-3
Standard SMILES: COC(=O)c1ccc(C=O)nc1
InChIKey: BZOWIADSJYMJJJ-UHFFFAOYSA-N
Molecular formula: C8H7NO3
Average molar mass: 165.15 g/mol
Monoisotopic mass: 165.04259308

Names & identifiers

Preferred name: Methyl 6-formylpyridine-3-carboxylate
IUPAC: methyl 6-formylpyridine-3-carboxylate
English name: METHYL 6-FORMYLNICOTINATE
Molecular formula: C8H7NO3
Molecular weight: 165.15

Names & synonyms

Methyl 6-formylpyridine-3-carboxylateRefChem:817403825-665-1Methyl 6-formylnicotinate10165-86-3MFCD082750103-Pyridinecarboxylic acid, 6-formyl-, methyl ester1199266-89-16-Formyl-nicotinic acid methyl esterAC-23186Z11397512566-Formylnicotinic acid methyl ester

Show more names

METHY 6-FORMYLNICOTINATEMethyl 6-formylpyridin-3-carboxylatemethyl 2-formylpyridine-5-carboxylate6-Formylpyridine-3-carboxylic acid methyl ester

Methyl 6-formylnicotinate #A8464563-Pyridinecarboxylicacid, 6-formyl-, methyl esterSCHEMBL655582SCHEMBL4755076SCHEMBL30372051DTXSID10342968CS-D0517

Database identifiers

CAS: 10165-86-3
PubChem CID: 586269
DTXSID: DTXSID10342968
EC Number: 825-665-1
Nikkaji: J1.257.279D

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 56.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 181

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 115 · 115-116.7 °C
Boiling point: 273 ℃ · 273℃
Density: 1.249 · 1.249
Flash point: 119 ℃ · 119℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: solid
pka: 1.68 · 1.68±0.10(Predicted)
color: Yellow to brown
InChI: InChI=1S/C8H7NO3/c1-12-8(11)6-2-3-7(5-10)9-4-6/h2-5H,1H3
InChIKey: BZOWIADSJYMJJJ-UHFFFAOYSA-N
SMILES: C1=NC(C=O)=CC=C1C(OC)=O
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H302+H312+H332-H315
Precautionary statements: 280 · P280-P260
target organs: Respiratory system
Hazard Codes: Xi
Risk Statements: 37 · 37/38-41
Safety Statements: 26 · 26-39-36
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
HS Code: 29333990 · 29333990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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.