Basic information
- CAS
3468-53-9- Standard SMILES
O=C(Oc1ccccc1)c1cccnc1- InChIKey
QEJPOSAIULNDLU-UHFFFAOYSA-N- Molecular formula
- C12H9NO2
- Average molar mass
- 199.2 g/mol
- Monoisotopic mass
- 199.06332853
Names & identifiers
- Preferred name
- Phenyl 3-pyridinecarboxylate
- IUPAC
- phenyl pyridine-3-carboxylate
- English name
- PHENYL NICOTINATE
- Molecular formula
- C12H9NO2
- Molecular weight
- 199.21
Names & synonyms
Phenyl nicotinate3468-53-9Phenyl 3-pyridinecarboxylateVRD2L6RM16NSC-75878DTXSID3063045RefChem:861622DTXCID0038887222-428-9phenyl pyridine-3-carboxylatePhenylnicotinate3-Pyridinecarboxylic acid, phenyl ester
Show more names
NSC75878nicotin phenyl esterPhenylnicotinate,99%3-pyridinecarboxylicacid,phenylesterPyridine-3-carboxylic acid phenyl ester
Nicotinic Acid Phenyl EsterNicotinic acid, phenyl esterMFCD00023581UNII-VRD2L6RM16EINECS 222-428-9NSC 75878AI3-15758SCHEMBL502583
Database identifiers
- CAS
3468-53-9- PubChem CID
- 77018
- DTXSID
DTXSID3063045- UNII
- VRD2L6RM16
- EC Number
- 222-428-9
- Nikkaji
- J151.137H
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 39.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 212
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical structure
Physicochemical properties
- Melting point
- 70 · 70-72°C
- Boiling point
- 186 · 186-188°C 20mm
- Density
- 1.1919 · 1.1919 (rough estimate)
- refractive index
- 1.588 · 1.5880 (estimate)
- Flash point
- 186 · 186-188°C/20mm
- BRN
- 140968 · 140968
- CAS DataBase Reference
- 3468 · 3468-53-9(CAS DataBase Reference)
- FDA UNII
- 2 L6RM16 · VRD2L6RM16
- EPA Substance Registry System
- Phenyl nicotinate (3468-53-9)
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 315 · H315-H317-H318-H335
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
Danger
H315 (11.4%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (11.4%)
Safety data
- tsca
- TSCA listed
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- safety_code
- 26-36/37/39
- Hazard statements
- H315-H317-H318-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3-Pyridinecarboxylic acid, phenyl ester: INACTIVE
Applications
UsesIn nicotinic acid analogs assayed against tri-o-cresyl phosphate-induced ataxia in hens Phenyl nicotinate provided partial relief of the syndrome.
Upstream & downstream products
Downstream products
Suppliers22 total
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
菏泽博纳医药科技有限公司15865805009 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
陕西麟邦实业有限公司17709134430 · [email protected]
Related reactions
2 records
Compound notes
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