CAS 58142-46-4 4-Bromo-5-nitroisoquinoline (HCID 271280)

Substructure search Find similar structures

Basic information

CAS: 58142-46-4
Standard SMILES: O=[N+]([O-])c1cccc2cncc(Br)c12
InChIKey: JAYGEXFKJUWRML-UHFFFAOYSA-N
Molecular formula: C9H5BrN2O2
Average molar mass: 253.05 g/mol
Monoisotopic mass: 251.9534395

Names & identifiers

Preferred name: 4-Bromo-5-nitroisoquinoline
IUPAC: 4-bromo-5-nitroisoquinoline
English name: 5-nitro-4-bromoisoquinoline
Molecular formula: C9H5BrN2O2
Molecular weight: 253.05

Names & synonyms

4-bromo-5-nitroisoquinolineDTXSID80297214RefChem:520212DTXCID70248351999-825-558142-46-44-Bromo-5-nitro-isoquinoline5-nitro-4-bromoisoquinolineMFCD00234471NSC1147464-Bromo-5-nitroi-soquinolineAKOS022172776

Show more names

Isoquinoline, 4-bromo-5-nitro-Boronicacid,B-1H-benzimidazol-5-yl-

NSC-114746SB37784DS-17109SY076307CS-0041421EN300-75823AC-907/25004849AMY26731

Database identifiers

CAS: 58142-46-4
PubChem CID: 271280
DTXSID: DTXSID80297214
EC Number: 999-825-5

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 58.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 231

Physicochemical properties

Melting point: 172 · 172-174 °C(Solv: methanol (67-56-1))
Boiling point: 379.9 · 379.9±27.0 °C(Predicted)
Density: 1.747 · 1.747±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 1.49 · 1.49±0.14(Predicted)
Appearance: Light yellow to yellow Solid

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.