1H-Pyrazole, 3,5-diphenyl-

HCID 70840CAS 1145-01-3

Substructure search Find similar structures

Basic information

Standard SMILES: c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1
InChIKey: JXHKUYQCEJILEI-UHFFFAOYSA-N
Molecular formula: C15H12N2
Average molar mass: 220.27 g/mol
Monoisotopic mass: 220.10004838

Names & identifiers

Preferred name: 1H-Pyrazole, 3,5-diphenyl-
IUPAC: 3,5-diphenyl-1H-pyrazole
English name: 3,5-Diphenylpyrazole
Molecular formula: C15H12N2
Molecular weight: 220.27

Names & synonyms

3,5-Diphenylpyrazole3,5-Diphenyl-1H-pyrazole1145-01-31H-Pyrazole, 3,5-diphenyl-Pyrazole, 3,5-diphenyl-EINECS 214-543-8NSC 126937DTXSID2061565RefChem:438931DTXCID4033348214-543-8MFCD00039675

Show more names

Pyrazole,3,5-diphenyl-3,5-Diphenylpyrazole>3,5-DIPHENYLPYRAZOLE 99%3,5-Diphenylpyrazole,99%1H-Pyrazole,3,5-diphenyl-3,5-diphenylpyridineazole

CHEMBL375966NSC126937Pyrazole,5-diphenyl-1H-Pyrazole,5-diphenyl-CBMicro_0480853,5-diphenyl-1H-pyrazolMLS0011949683,5-Diphenylpyrazole, 97%

Database identifiers

CAS: 1145-01-3
PubChem CID: 70840
DTXSID: DTXSID2061565
ChEMBL: CHEMBL375966
EC Number: 214-543-8
Nikkaji: J45.422B

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 28.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 229

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Solubility<0.2 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 199 · 199-203 °C (lit.)
Boiling point: 351.21 °C · 351.21°C (rough estimate)
Density: 1.1405 · 1.1405 (rough estimate)
refractive index: 1.5 · 1.5000 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: 13.04 · 13.04±0.10(Predicted)
form: Crystalline Powder
color: White
BRN: 158264 · 158264
InChI: InChI=1S/C15H12N2/c1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13/h1-11H,(H,16,17)
InChIKey: JXHKUYQCEJILEI-UHFFFAOYSA-N
SMILES: N1C(C2=CC=CC=C2)=CC(C2=CC=CC=C2)=N1
EPA Substance Registry System: 1 H-Pyrazole, · 1H-Pyrazole, 3,5-diphenyl- (1145-01-3)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H315-H318-H335-H413
Precautionary statements: 273 · P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 22 · 22-37/38-41
Safety Statements: 26 · 26-39-24/25
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29331990 · 29331990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 4Eye Dam. 1Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.5%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29331990
risk_code: 22-37/38-41
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xn
safety_code: 26-39-24/25
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H318-H335-H413
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 4Eye Dam. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310