3-Amino-1-phenylpyrazole

HCID 98736

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Basic information

CAS: 3314-35-0
Standard SMILES: NC1=NN(c2ccccc2)CC1
InChIKey: QENUTIJJGGTTPE-UHFFFAOYSA-N
Molecular formula: C9H11N3
Average molar mass: 161.2 g/mol
Monoisotopic mass: 161.09529735

Names & identifiers

Preferred name: 3-Amino-1-phenylpyrazole
IUPAC: 2-phenyl-3,4-dihydropyrazol-5-amine
English name: 3-AMINO-4,5-DIHYDRO-1-PHENYLPYRAZOLE
Molecular formula: C9H11N3
Molecular weight: 161.2

Names & synonyms

2-Pyrazoline, 3-amino-1-phenyl-3-Amino-1-phenyl-2-pyrazoline3-Amino-1-phenylpyrazole3-AMINO-4,5-DIHYDRO-1-PHENYLPYRAZOLE4,5-Dihydro-1-phenyl-1H-pyrazol-3-amine1-phenyl-3-amino-2-pyrazoline3-amino-1-phenylpyrazolineKL73ZZ44EZNSC-162874DTXSID00186792RefChem:92852DTXCID40109283

Show more names

AKOS BOR-BB-010AKOS BBS-00006530TIMTEC-BB SBB009983WLN: T5NN BUTJ AR& CZ3-amino-1-fenyl-2-pyrazolin3-amino-1-phenyl-2-pyrazolin1-Phenyl-2-pyrazolin-3-amine

QENUTIJJGGTTPE-UHFFFAOYSA-N3314-35-01-phenyl-4,5-dihydro-1H-pyrazol-3-amine2-phenyl-3,4-dihydropyrazol-5-amine1-Phenyl-4,5-dihydro-1H-pyrazol-3-ylaminePyrazolidine, 3-imino-1-phenyl-1-Fenyl-3-aminopyrazolinMFCD00051730

Database identifiers

CAS: 3314-35-0
PubChem CID: 98736
DTXSID: DTXSID00186792
UNII: KL73ZZ44EZ
EC Number: 222-005-9
Nikkaji: J37.336B

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 41.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 182

Physicochemical properties

Melting point: 168 · 168-170°C
Boiling point: 277.51 °C · 277.51°C (rough estimate)
Density: 1.1462 · 1.1462 (rough estimate)
refractive index: 1.533 · 1.5330 (estimate)
storage temp.: 2 · 2-8°C, protect from light
pka: 3.58 · 3.58±0.70(Predicted)
form: solid
Appearance: Light yellow to brown Solid
BRN: 139162 · 139162
InChI: 1S/C9H11N3/c10-9-6-7-12(11-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11)
InChIKey: QENUTIJJGGTTPE-UHFFFAOYSA-N
SMILES: NC1=NN(CC1)c2ccccc2
CAS DataBase Reference: 3314 · 3314-35-0(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 73 ZZ44EZ · KL73ZZ44EZ
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 264 · P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36-22
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
RTECS: 8910000 · UQ8910000
HazardClass: IRRITANT
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2
Toxicity: 50 orl-rat: · LD50 orl-rat: 78 mg/kg 28ZPAK -,144,72

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (90.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.