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Home> Hot Product Listed S   > Spiro[2.4]heptan-4-one, 7-hydroxy-1,7-dimethyl-, (1R,3S,7S)-rel- (9CI)
2392-39-4 structure

Spiro[2.4]heptan-4-one, 7-hydroxy-1,7-dimethyl-, (1R,3S,7S)-rel- (9CI)

CAS No.:2392-39-4
Molecular Weight:516.404624
Molecular Formula:C12H15CLN2O2 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15+,16+,17+,19+,20+,21+,22+;;/m1../s1
Canonical Smiles
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C.[Na+].[Na+]
Isomers Smiles
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=
O)COP(=O)([O-])[O-])O)C)O)F)C.[Na+].[Na+]
Properties
Density
1.052
Melting Point
233-235℃
Vapour
2.81E-15mmHg at 25°C
Refractive Index
1.591
Flash Point
234.4°C
Safety and Handling
Risk Statements
R22;R40;R63
Safety Statements
S36/37/39
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
INTERMEDIATE JOINT INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
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MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Carcinogenicity, Category 2

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H351 Suspected of causing cancer

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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

Response

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

P330 Rinse mouth.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

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:516.404624g/mol
  • Molecular Formula:C12H15CLN2O2
  • Exact Mass:516.130122
  • Monoisotopic Mass:516.130122
  • Complexity:962
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:147
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:8
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
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  • Fax:86-571-87396431
  • Tel:86-571-86960370
  • Fax:86-571-86940780
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