5-Amino-3-phenylisoxazole

HCID 261201CAS 4369-55-5

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Basic information

Standard SMILES: Nc1cc(-c2ccccc2)no1
InChIKey: HLOHVVZZMMMDMM-UHFFFAOYSA-N
Molecular formula: C9H8N2O
Average molar mass: 160.17 g/mol
Monoisotopic mass: 160.06366288

Names & identifiers

Preferred name: 5-Amino-3-phenylisoxazole
IUPAC: 3-phenyl-1,2-oxazol-5-amine
English name: 5-Amino-3-phenylisoxazole
Molecular formula: C9H8N2O
Molecular weight: 160.17

Names & synonyms

5-Amino-3-phenylisoxazole4369-55-5RefChem:532292624-755-63-phenylisoxazol-5-amine3-phenyl-1,2-oxazol-5-amine5-Isoxazolamine, 3-phenyl-3-phenyl-5-isoxazolamine3-phenyl-isoxazol-5-ylamineMFCD00464114Isoxazole, 5-amino-3-phenyl-NSC-93157

Show more names

NSC 93157AKOS B029446SALOR-INT L482897-1EAOTAVA-BB BB7020410006

3-phenylisoxazole-5-ylamineF3284-8011VNV3-Phenylisoxazole-5-amine3-phenyl-5-isoxazolylamine5- Amino-3-phenylisoxazolY9Z2LR7K4FSCHEMBL224856

Database identifiers

CAS: 4369-55-5
PubChem CID: 261201
DTXSID: DTXSID20293957
UNII: Y9Z2LR7K4F
EC Number: 624-755-6
Nikkaji: J80.808C

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 52.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 145

Physicochemical properties

Melting point: 110 · 110-114 °C(lit.)
Boiling point: 379.3 · 379.3±30.0 °C(Predicted)
Density: 1.204 · 1.204±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: Crystalline Powder
pka: -1.69 · -1.69±0.10(Predicted)
color: Orange
InChI: 1S/C9H8N2O/c10-9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H,10H2
InChIKey: HLOHVVZZMMMDMM-UHFFFAOYSA-N
SMILES: Nc1cc(no1)-c2ccccc2
CAS DataBase Reference: 4369 · 4369-55-5(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P501
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29349990 · 29349990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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 45 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.