2-Methoxynicotinic acid

HCID 708093

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Basic information

CAS: 16498-81-0
Standard SMILES: COc1ncccc1C(=O)O
InChIKey: FTEZJSXSARPZHJ-UHFFFAOYSA-N
Molecular formula: C7H7NO3
Average molar mass: 153.14 g/mol
Monoisotopic mass: 153.04259308

Names & identifiers

Preferred name: 2-Methoxynicotinic acid
IUPAC: 2-methoxypyridine-3-carboxylic acid
English name: 2-Methoxynicotinic acid
Molecular formula: C7H7NO3
Molecular weight: 153.14

Names & synonyms

2-Methoxynicotinic acid16498-81-02-Methoxypyridine-3-carboxylic acidDTXSID60351727RefChem:474660DTXCID00302793605-381-23-Pyridinecarboxylic acid, 2-methoxy-2-Methoxy-3-pyridinecarboxylic AcidMFCD000851102-Methoxy-nicotinic acidMaybridge1_004722

Show more names

2-MethoxyAKOS GLO-BB-364BUTTPARK 94\04-28T6NJ BO1 CVQ [WWN]TIMTEC-BB SBB005441RARECHEM AH CK 01252-Methoxylnicotinicacido-Methoxynicotinic acid2-Methoxyniconitic acid

Oprea1_094666SCHEMBL18201CS-W019566SY005581Z711795972-Methoxy-3-pyridinecarboxylic Acid;2-methoxynicotinicacidPranoprofen Impurity 58

Database identifiers

CAS: 16498-81-0
PubChem CID: 708093
DTXSID: DTXSID60351727
EC Number: 605-381-2
Nikkaji: J2.169.246H

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 59.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 149

Physicochemical properties

Melting point: 146 · 146-150 °C(lit.)
Boiling point: 285.5 · 285.5±20.0 °C(Predicted)
Density: 1.284 · 1.284±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 3.36 · 3.36±0.10(Predicted)
color: White to Almost white
InChI: 1S/C7H7NO3/c1-11-6-5(7(9)10)3-2-4-8-6/h2-4H,1H3,(H,9,10)
InChIKey: FTEZJSXSARPZHJ-UHFFFAOYSA-N
SMILES: COc1ncccc1C(O)=O
CAS DataBase Reference: 16498 · 16498-81-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 305 · P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36-36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29339900 · 29339900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 · Eye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2% (1 of 51) of reports.

Warning

H315 (11.8%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.