4-Bromo-1,2-dimethyl-1H-imidazole

HCID 7204875

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Basic information

CAS: 850429-59-3
Standard SMILES: Cc1nc(Br)cn1C
InChIKey: FZRKTLGQQTWOMJ-UHFFFAOYSA-N
Molecular formula: C5H7BrN2
Average molar mass: 175.03 g/mol
Monoisotopic mass: 173.97926

Names & identifiers

Preferred name: 4-Bromo-1,2-dimethyl-1H-imidazole
IUPAC: 4-bromo-1,2-dimethylimidazole
English name: 4-Bromo-1,2-dimethyl-1H-imidazole
Molecular formula: C5H7BrN2
Molecular weight: 175.03

Names & synonyms

4-Bromo-1,2-dimethyl-1H-imidazole850429-59-3DTXSID10428397RefChem:290420DTXCID30379231691-828-74-bromo-1,2-dimethylimidazoleMFCD066599011H-Imidazole, 4-bromo-1,2-dimethyl-SCHEMBL1044474-bromo-1,2-dimethyl-imidazoleAKOS002657980

Show more names

1H-IMidazole,4-broMo-1,2-diMethyl-QUINO4-BROMO-1,2-DIMETHYL-1H-IMIDAZOLE

AB26584AS-39505AM804400SY025017CS-0038736EN300-1010754-Bromo-1,2-dimethyl-1H-imidazole, AldrichCPRF433429

Database identifiers

CAS: 850429-59-3
PubChem CID: 7204875
DTXSID: DTXSID10428397
EC Number: 691-828-7

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 17.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 86

Physicochemical properties

Melting point: 40 · 40-44
Boiling point: 266.6 · 266.6±13.0℃ (760 Torr)
Density: 1.58 · 1.58±0.1 g/cm3 (20 ºC 760 Torr)
Flash point: 115 · 115.0±19.8℃
storage temp.: 2 · 2-8°C
pka: 4.96 · 4.96±0.60(Predicted)
form: solid
color: Light Brown
InChI: 1S/C5H7BrN2/c1-4-7-5(6)3-8(4)2/h3H,1-2H3
InChIKey: FZRKTLGQQTWOMJ-UHFFFAOYSA-N
SMILES: Cc1nc(Br)cn1C
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P271-P280
Hazard Codes: Xi,Xn
Risk Statements: 22 · 22
WGK Germany: 3 · WGK 3
Hazard Note: Irritant
HS Code: 2933299090 · 2933299090
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 Oral · Acute Tox. 3 Oral

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

wgk: WGK 3
hs_code: 2933299090
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
hazard_note: Irritant
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H315-H319-H335
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P261-P271-P280