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Cyclobutanecarboxylic acid, 3-(3-bromophenyl)-3-hydroxy- structure
Cyclobutanecarboxylic acid, 3-(3-bromophenyl)-3-hydroxy- structure

Cyclobutanecarboxylic acid, 3-(3-bromophenyl)-3-hydroxy-

CAS No.:39011-90-0
Molecular Weight:480.466
1. Names and Identifiers
1.1 Name
Cyclobutanecarboxylic acid, 3-(3-bromophenyl)-3-hydroxy-
1.2 CAS No.
39011-90-0
1.3 CID
122173145
1.4 Molecular Formula
C8H10N2O (isomer)
1.5 Inchi
InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12-,13-,14+,15+,16-,17+,19+,21-,22-,23-/m0/s1
1.6 InChkey
QQUHMASGPODSIW-OWBAKYCGSA-N
1.7 Canonical Smiles
CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O
1.8 Isomers Smiles
C[C@]12C[C@@H]([C@@H]3C[C@]1([C@@]3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
2. 3D Conformer
3. Properties
3.1 Density
1.135±0.06 g/cm3(Predicted)
3.2 Boiling Point
452.0±45.0 °C(Predicted)
3.3 Refractive Index
1.662
4. Safety and Handling
4.1 Safety Statements
24/25
5. 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

6. Computational chemical data
  • Molecular Weight:480.466g/mol
  • Molecular Formula:C8H10N2O
  • Compound Is Canonicalized:True
  • Exact Mass:480.163
  • Monoisotopic Mass:480.163
  • Complexity:830
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:11
  • Topological Polar Surface Area:172A^2
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:10
  • 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: AAADceB4PAAAAAAAAAAAAAAAAABgASAAAAA0YMEABIAAAAABAAAAGgAACAAAD1SwmAMyCIAABgCI AiDSCAACAAAkAAAIiAEACMgZNjaANRiicQAl4AEPqYfK7PzPgAAAAAAAAADCAAYQADCAAAAAAAAA AA==
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