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(4-Amino-2,3-dichloro-phenyl)-methanol structure
(4-Amino-2,3-dichloro-phenyl)-methanol structure

(4-Amino-2,3-dichloro-phenyl)-methanol

Iupac Name:dibenzyl benzene-1,2-dicarboxylate
CAS No.:523-31-9
Molecular Weight:346.382
1. Names and Identifiers
1.1 Name
(4-Amino-2,3-dichloro-phenyl)-methanol
1.2 CAS No.
523-31-9
1.3 CID
220773
1.4 Molecular Formula
C8H5BRO3 (isomer)
1.5 Inchi
InChI=1S/C22H18O4/c23-21(25-15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)22(24)26-16-18-11-5-2-6-12-18/h1-14H,15-16H2
1.6 InChkey
UCVPKAZCQPRWAY-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2C(=O)OCC3=CC=CC=C3
1.8 Isomers Smiles
C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2C(=O)OCC3=CC=CC=C3
2. 3D Conformer
3. Properties
3.1 Melting Point
40-42°C
3.2 Refractive Index
1.605
4. Safety and Handling
4.1 Safety Statements
S22;S24/25
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:346.382g/mol
  • Molecular Formula:C8H5BRO3
  • Compound Is Canonicalized:True
  • XLogP3-AA:5.2
  • Exact Mass:346.121
  • Monoisotopic Mass:346.121
  • Complexity:407
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:52.6A^2
  • Heavy Atom Count:26
  • 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: AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAGgAAAAAADACgmAIwCIAABACI AiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAA AA==
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