Basic information
- CAS
29800-89-3- Standard SMILES
COC(=O)Cc1ccncc1- InChIKey
ZOKQLMMQYVXILS-UHFFFAOYSA-N- Molecular formula
- C8H9NO2
- Average molar mass
- 151.16 g/mol
- Monoisotopic mass
- 151.06332853
Names & identifiers
- Preferred name
- Methyl 4-pyridylacetate
- IUPAC
- methyl 2-pyridin-4-ylacetate
- English name
- Methyl isonicotinate
- Molecular formula
- C8H9NO2
- Molecular weight
- 151.16
Names & synonyms
29800-89-3Methyl 4-pyridylacetate4-Pyridineacetic acid, methyl esterEINECS 249-856-9DTXSID20183945RefChem:816578DTXCID60106436249-856-9Methyl 2-(pyridin-4-yl)acetateMethyl 4-Pyridinylacetatemethyl pyridin-4-ylacetatemethyl 2-pyridin-4-ylacetate
Show more names
ISONICOTINIC ACID METHYL ESTERRARECHEM AL BF 0097Methyl-4-pyridylacetatMethyl 2-(pyridin-4-yl)methyl 4-pyridineacetateMethyl4-PyridineCarBonate4-PicolinicacidmethylesterMETHYL PYRIDINE-4-CARBOXYLATE
MFCD00972014methyl 2-(4-pyridyl)acetatePyridin-4-yl-acetic acid methyl estermethyl-4-pyridinylacetateMethyl (pyridin-4-yl)acetateSCHEMBL237854Methyl 2-(pyrid-4-yl)acetateMethyl2-(pyridin-4-yl)acetate
Database identifiers
- CAS
29800-89-3- PubChem CID
- 122482
- DTXSID
DTXSID20183945- EC Number
- 249-856-9
- Nikkaji
- J286.964K
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 39.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 130
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
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.)
- refractive index
- 20 · n20/D 1.512(lit.)
- Flash point
- 180 °F · 180 °F
- storage temp.
- 2 · Inert atmosphere,2-8°C
- pka
- 5.27 · 5.27±0.10(Predicted)
- form
- liquid
- color
- Orange
- InChI
- InChI=1S/C8H9NO2/c1-11-8(10)6-7-2-4-9-5-3-7/h2-5H,6H2,1H3
- InChIKey
- ZOKQLMMQYVXILS-UHFFFAOYSA-N
- SMILES
- C1=NC=CC(CC(OC)=O)=C1
- CAS DataBase Reference
- 29800 · 29800-89-3(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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)
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
- F
- 10
- wgk
- 3
- hs_code
- 2933399990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P301+P312-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers84 total
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
凯曦（武汉）生物科技有限公司18086025538
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Wuhan Konberd Biotech Co., Ltd+undefined-18986093962 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉萘星光电科技有限公司13407122362
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
Related reactions
9 records
Compound notes
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