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methyl 4-amino-3-iodo-5-methylbenzoate structure
methyl 4-amino-3-iodo-5-methylbenzoate structure

methyl 4-amino-3-iodo-5-methylbenzoate

Iupac Name:9H-fluorene
CAS No.:86-73-7
Molecular Weight:166.223
1. Names and Identifiers
1.1 Name
methyl 4-amino-3-iodo-5-methylbenzoate
1.2 Synonyms

Benzoic acid, 4-amino-3-iodo-5-methyl-, methyl ester Methyl 4-Amino-3-iodo-5-methylbenzoate

1.3 CAS No.
86-73-7
1.4 CID
6853
1.5 Molecular Formula
C19H17SE·CLO4 (isomer)
1.6 Inchi
InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2
1.7 InChkey
NIHNNTQXNPWCJQ-UHFFFAOYSA-N
1.8 Canonical Smiles
C1C2=CC=CC=C2C3=CC=CC=C31
2. 3D Conformer
3. Properties
3.1 Melting Point
112-116℃
3.2 Refractive Index
1.645
4. Safety and Handling
4.1 Risk Statements
R50/53
4.2 Safety Statements
S24/25
4.3 HazardClass
9
4.3 PackingGroup
III
4.4 Transport
UN 3077
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:166.223g/mol
  • Molecular Formula:C19H17SE·CLO4
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.2
  • Exact Mass:166.078
  • Monoisotopic Mass:166.078
  • Complexity:165
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:0A^2
  • Heavy Atom Count:13
  • 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: AAADccBwAAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGABQAAAGAAAAAAADACAGAAwAIAAAACA AiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOgAAAAAAQAAAAAAAAACAAAQAACAAA AA==
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