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2-Chloroisonicotinic acid(CAS No. 6313-54-8)

2-Chloroisonicotinic acid C6H4ClNO2 (cas 6313-54-8) Molecular Structure

6313-54-8 Structure

Identification and Related Records

【Name】
2-Chloroisonicotinic acid
【CAS Registry number】
6313-54-8
【Synonyms】
2-chloropyridine-4-carboxylate
2-chloropyridine-4-carboxylic acid
2-Chloro Isonicotinic Acid
4-Pyridinecarboxylic acid, 2-chloro-
2-chloro-4-pyridinecarboxylic acid
【Molecular Formula】
C6H4ClNO2 (Products with the same molecular formula)
【Molecular Weight】
157.55
【Inchi】
InChI=1/C6H4ClNO2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H,9,10)/p-1
【Canonical SMILES】
C1=CC(=C(N=C1)Cl)C(=O)O
【MOL File】
6313-54-8.mol

Chemical and Physical Properties

【Appearance】
white crystall powder
【Density】
1.47 g/cm3
【Melting Point】
246℃
【Boiling Point】
417.7 °C at 760 mmHg
【Flash Point】
206.4 °C
【Computed Properties】
Molecular Weight:157.55446 [g/mol]
Molecular Formula:C6H4ClNO2
XLogP3-AA:1.3
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:1
Exact Mass:156.993056
MonoIsotopic Mass:156.993056
Topological Polar Surface Area:50.2
Heavy Atom Count:10
Formal Charge:0
Complexity:140
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 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 】
S26;S36/37/39
【HazardClass】
IRRITANT
【Hazard Note】

Irritant

【Safety】

Safty information about 2-Chloroisonicotinic acid (CAS NO.6313-54-8) is:
Hazard Codes:?IrritantXi
Risk Statements 36/37/38?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements 26-36-36/37/39?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
WGK Germany: 3
Hazard Note: Irritant
HazardClass: IRRITANT

【Specification】

?2-Chloroisonicotinic acid , its cas register number is 6313-54-8. It also can be called 2-Chloro-4-pyridinecarboxylic acid ; 2-Chloro-4-pyridine carboxylic acid .It is a white crystall powder.

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