CAS 1000895-25-9 (3-nitro-1H-pyrazol-5-yl)methanol (HCID 135636628)

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Basic information

CAS: 1000895-25-9
Standard SMILES: O=[N+]([O-])c1cc(CO)n[nH]1
InChIKey: KXBNQNCHAUDZRL-UHFFFAOYSA-N
Molecular formula: C4H5N3O3
Average molar mass: 143.1 g/mol
Monoisotopic mass: 143.03309102

Names & identifiers

Preferred name: (3-nitro-1H-pyrazol-5-yl)methanol
IUPAC: (5-nitro-1H-pyrazol-3-yl)methanol
English name: (5-Nitro-1H-pyrazol-3-yl)methanol
Molecular formula: C4H5N3O3
Molecular weight: 143.1

Names & synonyms

(5-nitro-1H-pyrazol-3-yl)methanol1000895-25-9(3-nitro-1H-pyrazol-5-yl)methanol1844857-53-91H-Pyrazole-3-methanol, 5-nitro-MFCD12025912MFCD182623993-Nitro-1H-pyrazole-5-methanol(3-nitropyrazol-5-yl)methan-1-olSCHEMBL173914SCHEMBL40155685-Nitro-1H-pyrazole-3-methanol

Show more names

(3-Nitro-1H-pyrazol-5-yl)methanol - [N89524]

DTXSID60670602KXBNQNCHAUDZRL-UHFFFAOYSA-NUYC85753SBB073662STL415440AKOS005072497AKOS005169574AB88019

Database identifiers

CAS: 1000895-25-9
PubChem CID: 135636628
DTXSID: DTXSID60670602

Properties

Computed structural properties

XLogP: -0.5
Topological polar surface area: 94.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 134

Physicochemical properties

Melting point: 136 · 136-137°
Boiling point: 475.4 · 475.4±30.0 °C(Predicted)
Density: 1.651 · 1.651±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 8.32 · 8.32±0.10(Predicted)
Appearance: Off-white to light yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H320-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
HazardClass: IRRITANT