Basic information
- CAS
455-70-9- Standard SMILES
COC(=O)c1cncc(F)c1- InChIKey
PGCFLXMMCWKPDU-UHFFFAOYSA-N- Molecular formula
- C7H6FNO2
- Average molar mass
- 155.13 g/mol
- Monoisotopic mass
- 155.03825665
Names & identifiers
- Preferred name
- Methyl 5-fluoro-3-pyridinecarboxylate
- IUPAC
- methyl 5-fluoropyridine-3-carboxylate
- English name
- Methyl 5-fluoropyridine-3-carboxylate
- Molecular formula
- C7H6FNO2
- Molecular weight
- 155.13
Names & synonyms
Methyl 5-fluoro-3-pyridinecarboxylatemethyl 5-fluoropyridine-3-carboxylateRefChem:817064692-234-0Methyl 5-fluoronicotinate455-70-95-Fluoro-nicotinic acid methyl esterMFCD016920493-Pyridinecarboxylic acid, 5-fluoro-, methyl ester5-Fluoropyridine-3-carboxylic acid methyl esterBRN 0128573Nicotinic acid, 5-fluoro-, methyl ester
Show more names
Methyl5-fluoronicotinate5-fluoro-2-methyl-3-pyridinecarboxylate5-fluoro-3-pyridinecarboxylic acid methyl ester3-PYRIDINECARBONYL CHLORIDE, 5-FLUORO-, METHYL ESTERMETHYL 5-FLUOROPYRIDINE-3-CARBOXYLATE ISO 9001：2015 REACH
DTXSID40196537AS-5625PB12769Nicotinic acid, 5-fluoro-, methyl ester (9CI)SCHEMBL1419312SCHEMBL3415238SCHEMBL4930487SCHEMBL29779611
Database identifiers
- CAS
455-70-9- PubChem CID
- 120247
- DTXSID
DTXSID40196537- UNII
- 54NT9L65A4
- EC Number
- 692-234-0
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 39.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 151
Experimental & physicochemical properties
SpringerMaterials Properties19F nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 48 °C · 48 °C
- Boiling point
- 194.5 · 194.5±25.0 °C(Predicted)
- Density
- 1.243 · 1.243±0.06 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- form
- solid
- pka
- 0.77 · 0.77±0.20(Predicted)
- Appearance
- White to off-white Solid
- InChI
- 1S/C7H6FNO2/c1-11-7(10)5-2-6(8)4-9-3-5/h2-4H,1H3
- InChIKey
- PGCFLXMMCWKPDU-UHFFFAOYSA-N
- SMILES
- O=C(OC)C1=CN=CC(F)=C1
- EWG's Food Scores
- 1 · 1
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 7 · GHS07
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
H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (66.7%)
Safety data
- wgk
- WGK 3
- hs_code
- 29333990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Applications
UsesMethyl 5-fluoronicotinate
Upstream & downstream products
Upstream raw materials
Suppliers71 total
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
江苏普乐司生物科技有限公司0513-66017706 18551496367 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
Related reactions
1 records
Compound notes
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