CAS 25676-75-9 4-Bromo-1-methyl-1H-imidazole (HCID 1277653)

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Basic information

CAS: 25676-75-9
Standard SMILES: Cn1cnc(Br)c1
InChIKey: IOTSLMMLLXTNNH-UHFFFAOYSA-N
Molecular formula: C4H5BrN2
Average molar mass: 161 g/mol
Monoisotopic mass: 159.96361026

Names & identifiers

Preferred name: 4-Bromo-1-methyl-1H-imidazole
IUPAC: 4-bromo-1-methylimidazole
English name: 4-BROMO-1-METHYL-1H-IMIDAZOLE
Molecular formula: C4H5BrN2
Molecular weight: 161

Names & synonyms

4-BROMO-1-METHYL-1H-IMIDAZOLE25676-75-9DTXSID70361579RefChem:290501DTXCID30312628640-234-64-bromo-1-methylimidazole4-bromo-1-methyl-imidazoleMFCD013205011H-Imidazole, 4-bromo-1-methyl-SCHEMBL308769CL2234

Show more names

1-Methyl-4-bromoimidazole4-BROMO-1-METHYL IMDIAZOLE4-Bromo-1-methyl-1H-imdazole4-BroMo-1-Methyl-1H-iMidazole 95%

AKOS004910674PS-3528SY008697EN300-127173AM803591FT-06495354-BROMO-1-MESCHEMBL2039395

Database identifiers

CAS: 25676-75-9
PubChem CID: 1277653
DTXSID: DTXSID70361579
EC Number: 640-234-6
Nikkaji: J3.078.087F

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 17.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 66.7

Physicochemical properties

Boiling point: 91 · 91-93/0.1mm
Density: 1.614 g/mL · 1.614 g/mL at 25 °C
refractive index: 20 · n20/D1.545
Flash point: 110 ℃ · >110℃
storage temp.: 2 · Inert atmosphere,2-8°C
pka: 4.26 · 4.26±0.61(Predicted)
form: liquid
color: Light brown to brown
InChI: InChI=1S/C4H5BrN2/c1-7-2-4(5)6-3-7/h2-3H,1H3
InChIKey: IOTSLMMLLXTNNH-UHFFFAOYSA-N
SMILES: C1N(C)C=C(Br)N=1
CAS DataBase Reference: 25676 · 25676-75-9
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.