2-Iodo-1-methyl-1H-imidazole

HCID 335835

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Basic information

CAS: 37067-95-1
Standard SMILES: Cn1ccnc1I
InChIKey: BKRACZNEJSCZML-UHFFFAOYSA-N
Molecular formula: C4H5IN2
Average molar mass: 208 g/mol
Monoisotopic mass: 207.94974616

Names & identifiers

Preferred name: 2-Iodo-1-methyl-1H-imidazole
IUPAC: 2-iodo-1-methylimidazole
English name: 2-Iodo-1-methyl-1H-imidazole
Molecular formula: C4H5IN2
Molecular weight: 208

Names & synonyms

2-iodo-1-methyl-1H-imidazoleDTXSID90319572RefChem:473660DTXCID50270695670-503-337067-95-12-iodo-1-methylimidazoleMFCD006616061H-IMIDAZOLE, 2-IODO-1-METHYL-2-iodo-1-methyl-imidazoleAKOS005255448PB32223

Show more names

BP-106582-Iodo-1-methyl-1H-imidazole, AldrichCPRAG-777/25006424NSC347482FT-0648559SCHEMBL1429186BKRACZNEJSCZML-UHFFFAOYSA-NSBB093949

Database identifiers

CAS: 37067-95-1
PubChem CID: 335835
DTXSID: DTXSID90319572
EC Number: 670-503-3
Nikkaji: J2.882.428I

Properties

Computed structural properties

XLogP: 0.7
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

Melting point: 87 °C · 87 °C
Boiling point: 120 · 120-122°C 45mm
Density: 2.07 · 2.07±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: solid
pka: 4.17 · 4.17±0.25(Predicted)
Appearance: Off-white to light brown Solid
Sensitive: Light Sensitive
InChI: InChI=1S/C4H5IN2/c1-7-3-2-6-4(7)5/h2-3H,1H3
InChIKey: BKRACZNEJSCZML-UHFFFAOYSA-N
SMILES: C1(I)N(C)C=CN=1
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 315 · H315-H318-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
target organs: Respiratory system
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22-41-37/38
Safety Statements: 26 · 26-36/37/39-22-39
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 2933299090 · 2933299090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.