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Home> Hot Product Listed O   > OPREA1_566770
496-11-7 structure

OPREA1_566770

Iupac Name:2,3-dihydro-1H-indene
CAS No.:496-11-7
Molecular Weight:118.18
Molecular Formula:C17H16N2O5S (isomer)
Names and Identifiers
Synonyms

2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(4-chlorophenyl)-1-ethanone 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(4-chlorophenyl)ethan-1-one 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(4-chlorophenyl)ethanone 4B-123 AC1LRP3K AKOS005090968 ethanone, 2-[(5-chloro-2-benzoxazolyl)thio]-1-(4-chlorophenyl)- KS-00001W9J MCULE-3184855307 MOLPORT-002-867-406 ZINC1387290

Inchi
InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2
InChkey
PQNFLJBBNBOBRQ-UHFFFAOYSA-N
Canonical Smiles
C1CC2=CC=CC=C2C1
Properties
Melting Point
−51 °C(lit.)
Vapour
1.47mmHg at 25°C
Refractive Index
n20/D 1.537(lit.)
Safety and Handling
Risk Statements
10-65
Safety Statements
23-24/25-62
HazardClass
3
PackingGroup
III
Transport
UN 3295 3/PG 3
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 496-11-7 EC: OPREA1_566770 ·ECHA C&L Inventory for CAS: CAS: 496-11-7 EC: OPREA1_566770
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Aspiration hazard, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H226 Flammable liquid and vapour

H304 May be fatal if swallowed and enters airways

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P370+P378 In case of fire: Use ... to extinguish.

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P331 Do NOT induce vomiting.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:118.18g/mol
  • Molecular Formula:C17H16N2O5S
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.2
  • Exact Mass:118.078
  • Monoisotopic Mass:118.078
  • Complexity:84.2
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:0A^2
  • Heavy Atom Count:9
  • 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: AAADccBwAAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAGABAAAAGAAAAAAADACAGAAwAIAAAACA AiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgIAOgAAAAAAQAAAAAAAAACAAAAAACAAA AA==
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