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Benzamide,4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methyl]amino]-N-cycloheptyl- structure
Benzamide,4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methyl]amino]-N-cycloheptyl- structure

Benzamide,4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methyl]amino]-N-cycloheptyl-

Iupac Name:2-hydroxyethyl dodecanoate
CAS No.:9004-81-3
Molecular Weight:244.37
1. Names and Identifiers
1.1 Name
Benzamide,4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methyl]amino]-N-cycloheptyl-
1.2 CAS No.
9004-81-3
1.3 CID
62699
1.4 Molecular Formula
C22H22O5 (isomer)
1.5 Inchi
InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-14(16)17-13-12-15/h15H,2-13H2,1H3
1.6 InChkey
CTXGTHVAWRBISV-UHFFFAOYSA-N
1.7 Canonical Smiles
CCCCCCCCCCCC(=O)OCCO
1.8 Isomers Smiles
CCCCCCCCCCCC(=O)OCCO
2. Properties
3.1 Refractive Index
n20/D 1.346
3. Safety and Handling
4.1 Risk Statements
22-38-41-36/37/38
4.2 Safety Statements
26-39-36/37/39
4.3 Transport
OTH
4. 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

5. Computational chemical data
  • Molecular Weight:244.37g/mol
  • Molecular Formula:C22H22O5
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.6
  • Exact Mass:244.20384475
  • Monoisotopic Mass:244.20384475
  • Complexity:169
  • Rotatable Bond Count:13
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:46.5
  • Heavy Atom Count:17
  • 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
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