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Home> Hot Product Listed A   > AKOS003715003
621-23-8 structure

AKOS003715003

Iupac Name:1,3,5-trimethoxybenzene
CAS No.:621-23-8
Molecular Weight:168.192
Molecular Formula:C13H10CLF (isomer)
Names and Identifiers
Synonyms

3-butyl-1-[(4-methylphenyl)methyl]thiourea AC1Q2X4Q EN300-55732 NE30597 ZINC13814164

Inchi
InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
InChkey
LKUDPHPHKOZXCD-UHFFFAOYSA-N
Canonical Smiles
COC1=CC(=CC(=C1)OC)OC
Properties
Melting Point
50-53℃
Refractive Index
1,533
HS Code
29093090
Safety and Handling
Risk Statements
R22
Safety Statements
S24/25
HazardClass
4.1
PackingGroup
III
Transport
25kgs
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 621-23-8 EC: AKOS003715003 ·ECHA C&L Inventory for CAS: CAS: 621-23-8 EC: AKOS003715003
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:168.192g/mol
  • Molecular Formula:C13H10CLF
  • Compound Is Canonicalized:True
  • XLogP3-AA:2
  • Exact Mass:168.079
  • Monoisotopic Mass:168.079
  • Complexity:91.2
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:27.7A^2
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAACASAkAIyBoAABACA ACBCAAACCAAgIAAAiAAGCIgMJyKEMRqAMCAlwBUIqAeAYAwAAAAACAAAAAAAAAAQAAAAAAAAAAAA AA==
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