1-Methyl-3-phenyl-1H-pyrazole

HCID 137946

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Basic information

CAS: 3463-26-1
Standard SMILES: Cn1ccc(-c2ccccc2)n1
InChIKey: AQQUNJMVAKJGKR-UHFFFAOYSA-N
Molecular formula: C10H10N2
Average molar mass: 158.2 g/mol
Monoisotopic mass: 158.08439832

Names & identifiers

Preferred name: 1-Methyl-3-phenyl-1H-pyrazole
IUPAC: 1-methyl-3-phenylpyrazole
English name: 1-Methyl-3-phenyl-pyrazole
Molecular formula: C10H10N2
Molecular weight: 158.2

Names & synonyms

1-Methyl-3-phenyl-1H-pyrazole3463-26-11-Methyl-3-phenylpyrazole1H-Pyrazole, 1-methyl-3-phenyl-1-methyl-3-phenyl-pyrazoleMFCD00462160Cambridge id 5102353SCHEMBL62501MLS000766079SCHEMBL294830SCHEMBL535407SCHEMBL1155310

Show more names

SCHEMBL2215870SCHEMBL3145167SCHEMBL5541514CHEMBL1382125DTXSID90188200HMS1672E14HMS2686G191-Methyl-3-phenyl-1H-pyrazole #

Database identifiers

CAS: 3463-26-1
PubChem CID: 137946
DTXSID: DTXSID90188200
ChEMBL: CHEMBL1382125
Nikkaji: J479.001D

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 17.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 141

Physicochemical properties

Melting point: 56 °C · 56°C
Boiling point: 280.55 °C · 280.55°C
Density: 1.0232 · 1.0232
refractive index: 1.6057 · 1.6057 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 1.72 · 1.72±0.10(Predicted)
color: White to Off-White
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 233 · P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501