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methyl 7-benzyloxy-8-bromo-4-hydroxy-naphthalene-2-carboxylate structure
methyl 7-benzyloxy-8-bromo-4-hydroxy-naphthalene-2-carboxylate structure

methyl 7-benzyloxy-8-bromo-4-hydroxy-naphthalene-2-carboxylate

Iupac Name:methyl 4-methoxybenzoate
CAS No.:121-98-2
Molecular Weight:166.176
1. Names and Identifiers
1.1 Name
methyl 7-benzyloxy-8-bromo-4-hydroxy-naphthalene-2-carboxylate
1.2 Synonyms

2-Naphthalenecarboxylic acid, 8-bromo-4-hydroxy-7-(phenylmethoxy)-, methyl ester 2-Naphthalenecarboxylic acid,8-bromo-4-hydroxy-7-(phenylmethoxy)-,methyl ester 740836-59-3 methyl 7-(benzyloxy)-8-bromo-4-hydroxy-2-naphthoate Methyl-7-(benzyloxy)-8-brom-4-hydroxy-2-naphthoat ZINC95937712

1.3 CAS No.
121-98-2
1.4 CID
8499
1.5 Molecular Formula
C24H25ClO5 (isomer)
1.6 Inchi
InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3
1.7 InChkey
DDIZAANNODHTRB-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1=CC=C(C=C1)C(=O)OC
1.9 Isomers Smiles
COC1=CC=C(C=C1)C(=O)OC
2. Properties
3.1 Melting Point
48-51℃
3.2 Boiling Point
523.9°C at 760 mmHg
3.3 Vapour
0.000741mmHg at 25°C
3.4 Refractive Index
1.5224 (estimate)
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S24/25
4.3 PackingGroup
III
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:166.176g/mol
  • Molecular Formula:C24H25ClO5
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:166.062994177
  • Monoisotopic Mass:166.062994177
  • Complexity:148
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:35.5
  • Heavy Atom Count:12
  • 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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