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Azepino[2,1-b]quinazolin-12(6H)-one, 6-bromo-7,8,9,10-tetrahydro- structure
Azepino[2,1-b]quinazolin-12(6H)-one, 6-bromo-7,8,9,10-tetrahydro- structure

Azepino[2,1-b]quinazolin-12(6H)-one, 6-bromo-7,8,9,10-tetrahydro-

Iupac Name:ethyl 3,4,5-trihydroxybenzoate
CAS No.:831-61-8
Molecular Weight:198.174
1. Names and Identifiers
1.1 Name
Azepino[2,1-b]quinazolin-12(6H)-one, 6-bromo-7,8,9,10-tetrahydro-
1.2 Synonyms

6,7,8,9-Tetrahydro-6-bromoazepino[2,1-b]quinazolin-12(10H)-one 6-Bromo-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-12(6H)-one 71540-70-0 Azepino[2,1-b]quinazolin-12(6H)-one, 6-bromo-7,8,9,10-tetrahydro- CTK2H3591 DTXSID20501721

1.3 CAS No.
831-61-8
1.4 CID
13250
1.5 Molecular Formula
C11H13CLO2 (isomer)
1.6 Inchi
InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3
1.7 InChkey
VFPFQHQNJCMNBZ-UHFFFAOYSA-N
1.8 Canonical Smiles
CCOC(=O)C1=CC(=C(C(=C1)O)O)O
1.9 Isomers Smiles
CCOC(=O)C1=CC(=C(C(=C1)O)O)O
2. 3D Conformer
3. Properties
3.1 Melting Point
151-154℃
3.2 Refractive Index
1.611
3.3 Flash Point
242.1°C
4. Safety and Handling
4.1 Safety Statements
S24/25
4.2 Transport
25kgs
5. 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

6. Computational chemical data
  • Molecular Weight:198.174g/mol
  • Molecular Formula:C11H13CLO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:198.05282342
  • Monoisotopic Mass:198.05282342
  • Complexity:193
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:87
  • Heavy Atom Count:14
  • 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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