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Home> Hot Product Listed F   > F0630-0464
16837-52-8 structure

F0630-0464

CAS No.:16837-52-8
Molecular Weight:264.36300
Molecular Formula:C14H11N5 (isomer)
Names and Identifiers
Synonyms

(2-((4-bromobenzyl)thio)-4,5-dihydro-1h-imidazol-1-yl)(cyclopentyl)methanone [2-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-cyclopentylmethanone AC1N8OW9 AKOS024588694 MCULE-6552415872 MOLPORT-003-035-593 ZINC4119981

Inchi
InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17?/m0/s1
InChkey
XVPBINOPNYFXID-LHDUFFHYSA-N
Canonical Smiles
C1CC2C3CCC[N+]4(C3C(CCC4)CN2C(=O)C1)[O-]
Isomers Smiles
C1C[C@@H]2[C@H]3CCC[N+]4([C@H]3[C@@H](CCC4)CN2C(=O)C1)[O-]
Properties
Melting Point
208℃
Vapour
0mmHg at 25°C
Refractive Index
1.637
HS Code
29399990
Safety and Handling
Risk Statements
22-20/22
Safety Statements
24/25
Transport
OTH
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 16837-52-8 EC: F0630-0464 ·ECHA C&L Inventory for CAS: CAS: 16837-52-8 EC: F0630-0464
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:264.36300g/mol
  • Molecular Formula:C14H11N5
  • Compound Is Canonicalized:True
  • Exact Mass:264.184
  • Monoisotopic Mass:264.184
  • Complexity:400
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:38.4A^2
  • Heavy Atom Count:19
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAsWLFgAAAAAACwAAAAHgAEAAAADSjBgAQAAAMQAAAI AAEQEAAAAAAAAAAgAAEIAAAAABIAwAAEAAAABgCAAAEYicCeAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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