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5-Hydroxynicotinic acid(CAS No. 27828-71-3)

5-Hydroxynicotinic acid C6H5NO3 (cas 27828-71-3) Molecular Structure

27828-71-3 Structure

Identification and Related Records

【Name】
5-Hydroxynicotinic acid
【Iupac name】
5-hydroxypyridine-3-carboxylic acid
【CAS Registry number】
27828-71-3
【Synonyms】
3-Pyridinecarboxylic acid, 5-hydroxy- (9CI)
5-hydroxypyridine-3-carboxylate
5-Hydroxy-3-pyridinecarboxylic acid
5-22-05-00113 (Beilstein Handbook Reference)
5-hydroxypyridine-3-carboxylic acid
Methyl 6-methylnicotinate
【Molecular Formula】
C6H5NO3 (Products with the same molecular formula)
【Molecular Weight】
139.11
【Inchi】
InChI=1/C6H5NO3/c8-5-1-4(6(9)10)2-7-3-5/h1-3,8H,(H,9,10)
【Canonical SMILES】
C1=C(C=NC=C1O)C(=O)O
【MOL File】
27828-71-3.mol

Chemical and Physical Properties

【Density】
1.485g/cm3
【Melting Point】
299 °C
【Boiling Point】
519.3°Cat760mmHg
【Vapour】
1.3E-11mmHg at 25°C
【Flash Point】
267.9°C
【Storage temp】
Keep Cold
【Computed Properties】
Molecular Weight:139.1088 [g/mol]
Molecular Formula:C6H5NO3
XLogP3-AA:0
H-Bond Donor:2
H-Bond Acceptor:4
Rotatable Bond Count:1
Tautomer Count:3
Exact Mass:139.026943
MonoIsotopic Mass:139.026943
Topological Polar Surface Area:70.4
Heavy Atom Count:10
Formal Charge:0
Complexity:137
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:2

Safety and Handling

【Hazard Codes】
Xi: Irritant;
【Risk Statements】
R36/37/38
【Safety Statements 】
26-37/39
【HazardClass】
IRRITANT
【Hazard Note】

Harmful/Irritant/Keep Cold

【Safety】

Safty informations about?5-Hydroxynicotinic Acid (CAS NO.27828-71-3):
Hazard Codes:??IrritantXi
Risk Statements :36/37/38?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements :26-37/39?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S37/39:Wear suitable gloves and eye/face protection.
RTECS: QT1757500
Hazard Note: Harmful/Irritant/Keep Cold
HazardClass: IRRITANT

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