5-Nitropyridin-2-ol

HCID 79453

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Basic information

CAS: 5418-51-9
Standard SMILES: O=c1ccc([N+](=O)[O-])c[nH]1
InChIKey: XKWSQIMYNVLGBO-UHFFFAOYSA-N
Molecular formula: C5H4N2O3
Average molar mass: 140.1 g/mol
Monoisotopic mass: 140.02219199

Names & identifiers

Preferred name: 5-Nitropyridin-2-ol
IUPAC: 5-nitro-1H-pyridin-2-one
English name: 2-Hydroxy-5-nitropyridine
Molecular formula: C5H4N2O3
Molecular weight: 140.1

Names & synonyms

2-Hydroxy-5-nitropyridine5418-51-95-Nitropyridin-2-ol2(1H)-Pyridinone, 5-nitro-5-Nitro-2(1H)-pyridinone5-Nitro-2-pyridoneH3L3D7HP425-Nitro-2(1H)-pyridoneDTXSID00202527NSC-94542-Pyridinol, 5-nitro-EINECS 226-525-7

Show more names

5-nitropyridin-2(1H)-one5-Nitro-2-pyridol5-NITRO-2-PYRIDINOL5-Nirto-2-pyridinolTIMTEC-BB SBB0041675-Nitro-2-pyridinoneHydroxy-5-nitropyrid5-(NITRO)PYRIDIN-2-OL

NSC-10478AI3-19235NSC 9454NSC 10478RefChem:103274DTXCID30125018226-525-7InChI=1/C5H4N2O3/c8-5-2-1-4(3-6-5)7(9)10/h1-3H,(H,6,8

Database identifiers

CAS: 5418-51-9
PubChem CID: 79453
DTXSID: DTXSID00202527
UNII: H3L3D7HP42
EC Number: 226-525-7
Nikkaji: J214C

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 74.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 236

Physicochemical properties

Melting point: 188 · 188-191 °C (lit.)
Boiling point: 256.56 °C · 256.56°C (rough estimate)
Density: 1.5657 · 1.5657 (rough estimate)
refractive index: 1.48 · 1.4800 (estimate)
storage temp.: Inert atmosphere,Room Temperature
solubility: DMSO (Slightly), Methanol (Very Slightly)
form: Crystalline Powder
pka: 8.06 · 8.06±0.10(Predicted)
color: Light yellow to beige
Water Solubility: Soluble in hot water and alkali liquor, Insoluble in most of organic solvents.
BRN: 120352 · 120352
InChI: InChI=1S/C5H4N2O3/c8-5-2-1-4(3-6-5)7(9)10/h1-3H,(H,6,8)
InChIKey: XKWSQIMYNVLGBO-UHFFFAOYSA-N
SMILES: C1(=O)NC=C([N+]([O-])=O)C=C1
CAS DataBase Reference: 5418 · 5418-51-9(CAS DataBase Reference)
FDA UNII: 3 L3D7HP42 · H3L3D7HP42
NIST Chemistry Reference: 2 · 2-Hydroxy-5-nitropyridine(5418-51-9)
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 · 26-37/39-36
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29333990 · 29333990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information2(1H)-Pyridinone, 5-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29333990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

UsesA comparison of catalysts promotes imidazolide couplings including the identification of 2-hydroxy-5-nitropyridine as a new, safe, and effective catalyst.

Upstream & downstream products

Upstream raw materials

Downstream products

5-Amino-2,3-dichloropyridine 3,5-Diaminopyridine 3-Chloro-2-hydroxy-5-nitropyridine 5-Amino-3-bromo-2-methoxypyridine 2,3-Dichloro-5-nitropyridine 5-Acetamido-2-bromopyridine 7-Chloro-10-(4-hydroxyanilino)-2-methoxy benzo(b)-1,5-naphthy ridine 2-Bromo-5-nitropyridine 2-Chloro-3,5-dinitropyridine 5-Amino-2-bromopyridine 2-Chloro-5-nitropyridine 2-Amino-5-nitropyridine

Suppliers100 total

湖北蝶化新材料科技有限公司86-18372897-544 18995560451

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

Related reactions

1 records

New reaction record

HRID 464624As reactantuspto-grants-1985_10

Compound notes

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