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T6899152 structure
T6899152 structure

T6899152

Iupac Name:8-methoxy-3,4-dihydro-1H-naphthalen-2-one
CAS No.:5309-19-3
Molecular Weight:176.215
1. Names and Identifiers
1.1 Name
T6899152
1.2 Synonyms

MCULE-5039061054 MOLPORT-009-556-483 n-[1-(pyrimidin-2-yl)piperidin-4-yl]-4h,5h,6h-cyclopenta[b]thiophene-2-carboxamide Z444562252 ZINC58416503

1.3 CAS No.
5309-19-3
1.4 CID
4136021
1.5 Molecular Formula
C15H12O5 (isomer)
1.6 Inchi
InChI=1S/C11H12O2/c1-13-11-4-2-3-8-5-6-9(12)7-10(8)11/h2-4H,5-7H2,1H3
1.7 InChkey
BTYBORAHYUCUMH-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1=CC=CC2=C1CC(=O)CC2
1.9 Isomers Smiles
COC1=CC=CC2=C1CC(=O)CC2
2. Properties
3.1 Melting point
48-55 oC(lit.)
3.1 Refractive index
1.548
3.1 Precise Quality
176.08400
3.1 PSA
26.30000
3.1 logP
1.75300
3. Safety and Handling
4.1 Risk Statements
R22
4.1 Safety Statements
26-36
4.1 WGK Germany
3
4. 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

5. Computational chemical data
  • Molecular Weight:176.215g/mol
  • Molecular Formula:C15H12O5
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.6
  • Exact Mass:176.083729621
  • Monoisotopic Mass:176.083729621
  • Complexity:200
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26.3
  • 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
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