CAS 3222-49-9 5-Methylnicotinic acid (HCID 256208)

Names & identifiers

Preferred name: 5-Methylnicotinic acid
IUPAC: 5-methylpyridine-3-carboxylic acid
English name: 5-Methylnicotinic acid
Molecular formula: C7H7NO2
Molecular weight: 137.14

Names & synonyms

5-Methylnicotinic acid3222-49-9DTXSID60292444EC 608-720-2NSC 82649RefChem:537294DTXCID50243586608-720-25-methylpyridine-3-carboxylic acid5-Methyl-nicotinic acid5-methyl nicotinic acidMFCD00829036

Show more names

C7H7NO2RARECHEM AL BO 2392Methomyl Impurity 35-Methylnicotic acid5-Methylnicohinic acid5-Methylnicotinicacid,97%Nicotinic Acid Impurity 285-Methylnicotinic acid 98%Nicotine Related Compound 4

CHEMBL2471325-METHYL-3-PYRIDINECARBOXYLIC ACIDNicotine Impurity 75-Methylnicotinicacid3-Pyridinecarboxylic acid, 5-methyl-5-methyinicotinic acidNicotinic acid, 5-methyl-NCIOpen2_001043

Database identifiers

CAS: 3222-49-9
PubChem CID: 256208
DTXSID: DTXSID60292444
ChEMBL: CHEMBL247132
EC Number: 608-720-2
Nikkaji: J2.291.022A

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 50.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 136

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 210 · 210-212°C
Boiling point: 303.9 · 303.9±22.0 °C(Predicted)
Density: 1.23 · 1.230±0.06 g/cm3(Predicted)
vapor pressure: 0.328 Pa · 0.328Pa at 25℃
storage temp.: Inert atmosphere,Room Temperature
solubility: Sparingly soluble (0.083 g/L at 25°C).
pka: 2.27 · 2.27±0.10(Predicted)
form: Solid:particulate/powder
Appearance: White to off-white Solid
BRN: 112288 · 112288
InChI: InChI=1S/C7H7NO2/c1-5-2-6(7(9)10)4-8-3-5/h2-4H,1H3,(H,9,10)
InChIKey: DJDHHXDFKSLEQY-UHFFFAOYSA-N
SMILES: C1=NC=C(C)C=C1C(O)=O
LogP: 1.23 · 1.23
CAS DataBase Reference: 3222 · 3222-49-9(CAS DataBase Reference)
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: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29339900 · 29339900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 1.9% (1 of 52) of reports.

Warning

H315 (98.1%): 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 52 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.