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2-(chloromethyl)-5-methoxy-1,3-dimethylbenzene structure
2-(chloromethyl)-5-methoxy-1,3-dimethylbenzene structure

2-(chloromethyl)-5-methoxy-1,3-dimethylbenzene

Iupac Name:2-(3,4,5-trihydroxyphenyl)chromenylium-3,5,7-triol;chloride
CAS No.:8042-47-5
Molecular Weight:338.696
1. Names and Identifiers
1.1 Name
2-(chloromethyl)-5-methoxy-1,3-dimethylbenzene
1.2 Synonyms

2,6-Dimethyl-4-methoxybenzylchloride Benzene, 2-(chloromethyl)-5-methoxy-1,3-dimethyl-

1.3 CAS No.
8042-47-5
1.4 Molecular Formula
C16H24CLIN2SI (isomer)
1.5 Inchi
1S/C16H12N2O7S2.2Na/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2/b18-17+;;
1.6 InChkey
FFNDMZIBVDSQFI-UHFFFAOYSA-N
1.7 Canonical Smiles
[Na+].[Na+].C1=CC=C(C=C1)/N=N/C2C3C(=CC(S(=O)(=O)[O-])=CC=3C=CC=2O)S(=O)(=O)[O-]
2. Properties
2.1 Melting Point
>350℃
2.2 Refractive Index
1.476-1.483
3. Safety and Handling
3.1 Risk Statements
36/37/38-41
3.2 Safety Statements
S24/25
3.3 HazardClass
3.2
3.4 PackingGroup
III
3.5 Transport
OTH
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:338.696g/mol
  • Molecular Formula:C16H24CLIN2SI
  • Compound Is Canonicalized:True
  • Exact Mass:338.019
  • Monoisotopic Mass:338.019
  • Complexity:380
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:122A^2
  • Heavy Atom Count:23
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADccBwOAAEAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACR9AAAGgAACAAADASAmAAwBsAABkCI AqBSAAICCAAkIAAAiAFGiMgNJzaGNRqCeWOl4BULuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAA AA==
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