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Home> Hot Product Listed 1   > 1-(1H-BENZIMIDAZOL-2-YL)-2-CHLOROETHANOL
117-84-0 structure

1-(1H-BENZIMIDAZOL-2-YL)-2-CHLOROETHANOL

Iupac Name:dioctyl benzene-1,2-dicarboxylate
CAS No.:117-84-0
Molecular Weight:390.55600
Molecular Formula:C11H10N4O2 (isomer)
Names and Identifiers
Synonyms

1-(1H-1,3-BENZIMIDAZOL-2-YL)-2-CHLORO-1-ETHANOL 1H-Benzimidazole-2-methanol,alpha-(chloromethyl)-(9CI) AKOS BB-8704

Inchi
InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
InChkey
MQIUGAXCHLFZKX-UHFFFAOYSA-N
Canonical Smiles
CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC
Properties
Melting Point
25ºC
Refractive Index
n20/D:1.4852
HS Code
2917349000
Safety and Handling
Risk Statements
R60; R61
Safety Statements
S23-S24/25
Transport
UN 3082
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:390.55600g/mol
  • Molecular Formula:C11H10N4O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:9.1
  • Exact Mass:390.277
  • Monoisotopic Mass:390.277
  • Complexity:369
  • Rotatable Bond Count:18
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:52.6A^2
  • Heavy Atom Count:28
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIyCIAABACI AiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAA AA==
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