Basic information
- CAS
2459-09-8- Standard SMILES
COC(=O)c1ccncc1- InChIKey
OLXYLDUSSBULGU-UHFFFAOYSA-N- Molecular formula
- C7H7NO2
- Average molar mass
- 137.14 g/mol
- Monoisotopic mass
- 137.04767846
Names & identifiers
- Preferred name
- Methyl isonicotinate
- IUPAC
- methyl pyridine-4-carboxylate
- English name
- Methyl isonicotinate
- Molecular formula
- C7H7NO2
- Molecular weight
- 137.14
Names & synonyms
Methyl isonicotinate2459-09-84-Pyridinecarboxylic acid, methyl esterIsonicotinic acid methyl ester4-CarbomethoxypyridineUNII-AH74GPR4IKAH74GPR4IKNSC-182574-pyridinecarboxylic acid methyl esterDTXSID9062433EINECS 219-546-8NSC 18257
Show more names
Methyl isonicotiteRARECHEM AL BF 0097methyl isonicoitateMethylIsonicotinate>Topiroxostat impurity DIsonicotinic acid methyl
Pyridine-4-carboxylic acid, methyl ester4MethoxycarbonylpyridineRefChem:157908Methyl 4pyridinecarboxylateDTXCID50371034Pyridinecarboxylic acid, methyl esterInChI=1/C11H9NO/c13-8-10-6-7-11(12-10)9-4-2-1-3-5-9/h1-8,12InChI=1/C7H7NO2/c1-10-7(9)6-2-4-8-5-3-6/h2-5H,1H
Database identifiers
- CAS
2459-09-8- PubChem CID
- 227085
- DTXSID
DTXSID9062433- ChEMBL
CHEMBL2251612- UNII
- AH74GPR4IK
- EC Number
- 219-546-8
- Nikkaji
- J39.099B
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 39.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 119
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Pyridines
SpringerMaterials PropertiesSchoenflies notation
LogP0.87
Vapor Pressure0.27 [mmHg]
Physical DescriptionColorless liquid; mp = 7-9 deg C; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 8 · 8-8.5 °C (lit.)
- Boiling point
- 207 · 207-209 °C (lit.)
- Density
- 1.161 g/mL · 1.161 g/mL at 25 °C (lit.)
- vapor pressure
- 32.2 Pa · 32.2Pa at 25℃
- refractive index
- 20 · n20/D 1.512(lit.)
- Flash point
- 180 °F · 180 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform, Ethyl Acetate
- pka
- 1 · pK1:3.26(+1) (25°C)
- form
- Liquid
- color
- Clear orange to brown
- Specific Gravity
- 1.001 · 1.001
- Viscosity
- 20.995 mm2/s · 20.995mm2/s
- Water Solubility
- Slightly soluble in water.
- BRN
- 114618 · 114618
- InChI
- 1S/C7H7NO2/c1-10-7(9)6-2-4-8-5-3-6/h2-5H,1H3
- InChIKey
- OLXYLDUSSBULGU-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccncc1
- LogP
- 0.464 at · 0.464 at 25℃
- CAS DataBase Reference
- 2459 · 2459-09-8(CAS DataBase Reference)
- FDA UNII
- 74 GPR4IK · AH74GPR4IK
- NIST Chemistry Reference
- -4 · Pyridine-4-carboxylic acid, methyl ester(2459-09-8)
- EPA Substance Registry System
- 4 · 4-Pyridinecarboxylic acid, methyl ester (2459-09-8)
- 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-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- RIDADR
- 1993 · NA 1993 / PGIII
- WGK Germany
- 3 · 3
- F
- 10 · 10
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- CBL
- HS Code
- 29333990 · 29333990
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
- REACH Registrations
- Inactive
- Excepted Quantities
- Non-Hazardous
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (93%): 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 57 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 4-Pyridinecarboxylic acid, methyl ester
Status: Cease Manufacture Update: 01-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21203
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Hazards SummaryA strong eye irritant; [Alfa Aesar MSDS] See Isonicotinic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (93%)
Safety data
- F
- 10
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- NA 1993 / PGIII
- hs_code
- 29333990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- hazard_class
- CBL
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Excepted Quantities
- Non-Hazardous
- REACH Registrations
- Inactive
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information4-Pyridinecarboxylic acid, methyl ester: ACTIVE
Applications
UsesMethyl Isonicotinate induces increased walking and take-off behavior in western flower thrips, Frankliniella occidentalis.
UsesMethyl isonicotinate can be used in:The preparation of various photosensitizers for applications in dye-sensitized solar cells (DSSCs).Synthesizing luminophore for luminescent metal-organic framework (MOF).Nonaqueous redox flow batteries as pyridine-based anolyte material that undergoes two reversible reductions in solutions with Li-ion electrolytes.
UsesMethyl Isonicotinate induces increased walking and take-off behaviour in western flower thrips, Frankliniella occidentalis.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Related reactions
22 records
Compound notes
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