2-Bromo-5-nitrothiazole

HCID 18211

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Basic information

CAS: 3034-48-8
Standard SMILES: O=[N+]([O-])c1cnc(Br)s1
InChIKey: ANIJFZVZXZQFDH-UHFFFAOYSA-N
Molecular formula: C3HBrN2O2S
Average molar mass: 209.02 g/mol
Monoisotopic mass: 207.89421037

Overview

structure in first source

Names & identifiers

Preferred name: 2-Bromo-5-nitrothiazole
IUPAC: 2-bromo-5-nitro-1,3-thiazole
English name: 2-Bromo-5-nitrothiazole
Molecular formula: C3HBrN2O2S
Molecular weight: 209.02

Names & synonyms

2-Bromo-5-nitrothiazole3034-48-8THIAZOLE, 2-BROMO-5-NITRO-NSC-91531D98LNW2P5UDTXSID4062804RefChem:85786DTXCID5038175221-226-82-Bromo-5-nitro-1,3-thiazole5-Nitro-2-bromothiazoleMFCD00005317

Show more names

AKOS 90293BUTTPARK 43\57-572-BroMo-5-nitrothiazolBROMO(2-)-5-NITRO THIAZOLE2-Bromo-5-nitrothiazole >2-Bromo-5-nitrothiazole ,98%

2-bromo-5-nitro-thiazoleSCHEMBL3847512-Bromo-5-nitrothiazole, 98%NSC915312-Bromo-5-nitro-1,3-thiazole #BBL027514SBB054422STK937403

Database identifiers

CAS: 3034-48-8
PubChem CID: 18211
DTXSID: DTXSID4062804
UNII: D98LNW2P5U
EC Number: 221-226-8
Nikkaji: J59.602G

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 87 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 127

Physicochemical properties

Melting point: 85 · 85-88 °C (dec.) (lit.)
Boiling point: 289.7 · 289.7±13.0 °C(Predicted)
Density: 2.1273 · 2.1273 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: -2.84 · -2.84±0.10(Predicted)
form: Crystalline Powder
color: Yellow to brown
Water Solubility: Slightly soluble in water.
BRN: 4856 · 4856
InChI: InChI=1S/C3HBrN2O2S/c4-3-5-1-2(9-3)6(7)8/h1H
InChIKey: ANIJFZVZXZQFDH-UHFFFAOYSA-N
SMILES: S1C([N+]([O-])=O)=CN=C1Br
CAS DataBase Reference: 3034 · 3034-48-8(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
NIST Chemistry Reference: 2 · 2-Bromo-5-nitrothiazole(3034-48-8)
EPA Substance Registry System: 2 · Thiazole, 2-bromo-5-nitro- (3034-48-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
RTECS: 2986000 · XJ2986000
TSCA: TSCA listed
HS Code: 29339900 · 29339900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.