4-Phenyl-1H-pyrazol-5-amine

HCID 79703

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Basic information

CAS: 5591-70-8
Standard SMILES: Nc1[nH]ncc1-c1ccccc1
InChIKey: QEHKQNYBBLCFIJ-UHFFFAOYSA-N
Molecular formula: C9H9N3
Average molar mass: 159.19 g/mol
Monoisotopic mass: 159.0796473

Names & identifiers

Preferred name: 4-Phenyl-1H-pyrazol-5-amine
IUPAC: 4-phenyl-1H-pyrazol-5-amine
English name: 4-Phenyl-1H-pyrazol-3-ylamine
Molecular formula: C9H9N3
Molecular weight: 159.19

Names & synonyms

4-phenyl-1H-pyrazol-5-amine4-phenyl-1H-pyrazol-3-amine57999-06-1RefChem:526340664-108-55591-70-83-amino-4-phenyl-1h-pyrazole3-amino-4-phenylpyrazole4-Phenyl-1H-pyrazol-3-ylamine4-Phenyl-2H-pyrazol-3-ylamineMFCD002317971H-pyrazol-5-amine, 4-phenyl-

Show more names

3-amino-4-phenyl-pyrazol5H-041skf1572GL-0664USAF EL-34ZINC04234984ZINC00169443SMR000309623

BRN 07427743-amino-4-phenyl-pyrazole5-AMINO-4-PHENYL-1H-PYRAZOLECHEMBL1391894HMS2596A07HMS3381C09F3250-0605CS-10738

Database identifiers

CAS: 5591-70-8、57999-06-1
PubChem CID: 79703
DTXSID: DTXSID10204512
ChEMBL: CHEMBL1391894
EC Number: 664-108-5、676-611-7
Nikkaji: J1.916.333D、J51.196J

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 54.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 143

Physicochemical properties

Melting point: 170 · 170-173℃
Boiling point: 394.4 · 394.4±30.0 °C(Predicted)
Density: 1.238 · 1.238±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: solid
pka: 15.22 · 15.22±0.50(Predicted)
color: Beige
InChI: InChI=1S/C9H9N3/c10-9-8(6-11-12-9)7-4-2-1-3-5-7/h1-6H,(H3,10,11,12)
InChIKey: QEHKQNYBBLCFIJ-UHFFFAOYSA-N
SMILES: N1C=C(C2=CC=CC=C2)C(N)=N1
EWG's Food Scores: 1 · 1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
target organs: Respiratory system
Hazard Codes: C,Xn
Risk Statements: 22 · 22-36/37/38
Safety Statements: 26 · 26
WGK Germany: 3 · 3
HS Code: 2933199090 · 2933199090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H302 (90.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.