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Home> Hot Product Listed 2   > 2,8-Dioxabicyclo[3.2.1]octan-7-ol,1-ethyl-3,5,7-trimethyl-,(1R,3R,5R,7S)-rel-(9CI)
35367-38-5 structure

2,8-Dioxabicyclo[3.2.1]octan-7-ol,1-ethyl-3,5,7-trimethyl-,(1R,3R,5R,7S)-rel-(9CI)

Iupac Name:N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide
CAS No.:35367-38-5
Molecular Weight:310.685
Molecular Formula:C12H17IN2O3S (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)
InChkey
QQQYTWIFVNKMRW-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC=C(C=C2)Cl)F
Properties
Melting Point
230-232℃
Flash Point
103.8°C
Safety and Handling
Risk Statements
R50/53
Safety Statements
S60-61
HazardClass
9
PackingGroup
III
Transport
3077
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Dermal, 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)

H312 Harmful in contact with skin

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

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

P273 Avoid release to the environment.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

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:310.685g/mol
  • Molecular Formula:C12H17IN2O3S
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.9
  • Exact Mass:310.032
  • Monoisotopic Mass:310.032
  • Complexity:379
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:58.2A^2
  • Heavy Atom Count:21
  • 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: AAADccBzMYAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwIQAAAADAqBmCgxwILAAACI AiVSUACCAAAlBwAIiAEAZsiIIDLBl5GEIQholSJIyScYiACOAABAAAAAAAAAAIAAAAAAAAAAAAAA AA==
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