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Home> Hot Product Listed 2   > 2-Hydroxy-1,4,4-trimethylbicyclo[3.2.0]heptan-3-one O-acetyl oxime
111974-72-2 structure

2-Hydroxy-1,4,4-trimethylbicyclo[3.2.0]heptan-3-one O-acetyl oxime

Iupac Name:2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol
CAS No.:111974-72-2
Molecular Weight:383.51
Molecular Formula:C29H37IN2S2 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
InChkey
URKOMYMAXPYINW-UHFFFAOYSA-N
Canonical Smiles
C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42
Isomers Smiles
C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C1CN(CCN1CCOCCO)C2=NC3=CC=
CC=C3SC4=CC=CC=C42.C(=C/C(=O)O)\C(=O)O
Properties
Density
1.239
Melting Point
174-176°C
Vapour
3.22E-13mmHg at 25°C
Flash Point
°C
Safety and Handling
Risk Statements
22-50/53-52/53-39/23/24/25-23/24/25-11
Safety Statements
60-61-45-36/37-16
HazardClass
3
Transport
HAZARD
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P273 Avoid release to the environment.

Response

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

P330 Rinse mouth.

P391 Collect spillage.

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:383.51g/mol
  • Molecular Formula:C29H37IN2S2
  • Compound Is Canonicalized:True
  • Exact Mass:383.167
  • Monoisotopic Mass:383.167
  • Complexity:496
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:73.6A^2
  • Heavy Atom Count:27
  • 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: AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAABAAAAAABQAAAHgQACAAADAjh2AYxwYMABgig AiZiZACCAAEgChAJiBwoZJgLcKKgmZGXIAhggAC7yAcQgAAOAAAAAAAEAQAAAAAAAAgCAAAAAAAA AA==
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