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Home> Hot Product Listed T   > T6719646
857-95-4 structure

T6719646

Iupac Name:2-amino-3-[4-[4-[bis(2-chloroethyl)amino]phenoxy]phenyl]propanoic acid
CAS No.:857-95-4
Molecular Weight:397.296
Molecular Formula:C11H11BRN2O2S (isomer)
Names and Identifiers
Synonyms

4-difluoromethanesulfonyl-n-[(1-methyl-1h-imidazol-2-yl)(phenyl)methyl]aniline 4-difluoromethanesulfonyl-n-[(1-methylimidazol-2-yl)(phenyl)methyl]aniline AKOS008138808 MCULE-4334840824 MOLPORT-009-068-086 Z643050970

Inchi
InChI=1S/C19H22Cl2N2O3/c20-9-11-23(12-10-21)15-3-7-17(8-4-15)26-16-5-1-14(2-6-16)13-18(22)19(24)25/h1-8,18H,9-13,22H2,(H,24,25)
InChkey
IDJLCKJFVNGXOP-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=CC=C1CC(C(=O)O)N)OC2=CC=C(C=C2)N(CCCl)CCCl
Properties
Refractive Index
1.614
Safety and Handling
Safety Statements
A poison by ingestion, intravenous, and intraperitoneal routes. When heated to decomposition it emits very toxic fumes of Cl− and NOx.
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:397.296g/mol
  • Molecular Formula:C11H11BRN2O2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:1
  • Exact Mass:396.101
  • Monoisotopic Mass:396.101
  • Complexity:406
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:75.8A^2
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7MAAGAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgIQCAAADC/BmEQwzoNABgCI AiTSSACCCAAhIgAIiIGObIgOJjLEsZvGeCjk0BHI6Ae4yKCOIEAAAAAAAABAgAAAAAAAAAAAAAAA AA==
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