1-Phenylpyrazole

HCID 70769CAS 1126-00-7
Substructure searchFind similar structures

Basic information

Standard SMILES
c1ccc(-n2cccn2)cc1
InChIKey
WITMXBRCQWOZPX-UHFFFAOYSA-N
Molecular formula
C9H8N2
Average molar mass
144.17 g/mol
Monoisotopic mass
144.06874826

Overview

1-phenylpyrazole is a member of the class of pyrazoles that is 1H-pyrazole substituted by a phenyl group at position 1. It is a member of benzenes and a member of pyrazoles. It derives from a hydride of a 1H-pyrazole.

Names & identifiers

Preferred name
1-Phenylpyrazole
IUPAC
1-phenylpyrazole
English name
1-Phenylpyrazole
Molecular formula
C9H8N2
Molecular weight
144.17

Names & synonyms

1-Phenylpyrazole1-Phenyl-1H-pyrazole1126-00-71H-Pyrazole, 1-phenyl-N-PhenylpyrazolePyrazole, 1-phenyl-EINECS 214-415-1CHEBI:38879DTXSID30150108NSC 65588RefChem:77009DTXCID7072599
Show more names
AKOS B0305941-PHENYLPYRAZOL1-Phenylpyrazole>2-Phenyl-2H-pyrazole1-Phenylpyrazole,>97%1-Phenylpyrazole ,98%
214-415-1InChI=1/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8WITMXBRCQWOZPX-UHFFFAOYSA-NMFCD000031121-phenyl-pyrazoleUNII-SD5GA7KV5RSD5GA7KV5RCHEMBL316415

Database identifiers

CAS
1126-00-7
PubChem CID
70769
DTXSID
DTXSID30150108
ChEMBL
CHEMBL316415
ChEBI
CHEBI:38879
UNII
SD5GA7KV5R
EC Number
214-415-1
Nikkaji
J46.499F

Properties

Computed structural properties

XLogP
2.2
Topological polar surface area
17.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
1
Heavy atoms
11

Experimental & physicochemical properties

SpringerMaterials Properties15N nuclear magnetic resonance spectrum
LogP2.2

Physicochemical properties

Melting point
11 °C · 11°C(lit.)
Boiling point
141 · 141-142 °C/30 mmHg (lit.)
Density
1.091 g/mL · 1.091 g/mL at 25 °C (lit.)
refractive index
1.594 · 1.594-1.598
Flash point
109 °C · 109°C
storage temp.
Sealed in dry,Room Temperature

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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information1-Phenylpyrazole: 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
Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
hs_code
29339900
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications · 2 items

Uses1-Phenylpyrazole has been used:in the preparation of 4,5-diphenylpyrazolo[1,5-a]quinoline, 1-(1,2,3,4-tetraphenylnaphthalen-5-yl)pyrazole and 1-(1,2,3,4,5,6,7,8-octaphenylanthracen-9-yl)pyrazoleas cyclometallated ligand in the preparation of new heteroleptic iridium(III) complexes

General Description1-Phenylpyrazole undergoes cyclometallation with rhodium trichloride to yield rac-di(μ-chloro)tetrakis[2-(pyrazol-1-yl)phenyl-C1,N2′]dirhodium. The activation of the C-H bond of 1-phenylpyrazole autocatalyzed by the co-product HOAc was studied.

Upstream & downstream products

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
西安凯美科新材料有限公司13720451009 13720451009 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Additional notes

DefinitionChEBI: A member of the class of pyrazoles that is 1H-pyrazole substituted by a phenyl group at position 1.

Related reactions

57 records
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Linked notes

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