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Butanoic acid, 4-[(2-chlorophenyl)amino]-4-oxo- structure
Butanoic acid, 4-[(2-chlorophenyl)amino]-4-oxo- structure

Butanoic acid, 4-[(2-chlorophenyl)amino]-4-oxo-

Iupac Name:[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
CAS No.:58-20-8
Molecular Weight:412.614
1. Names and Identifiers
1.1 Name
Butanoic acid, 4-[(2-chlorophenyl)amino]-4-oxo-
1.2 Synonyms

4-[(2-CHLOROPHENYL)AMINO]-4-OXOBUTANOIC ACID ASISCHEM D13213 IFLAB-BB F0358-0035

1.3 CAS No.
58-20-8
1.4 CID
441404
1.5 Molecular Formula
C12H13BRN6·HNO3 (isomer)
1.6 Inchi
InChI=1S/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1
1.7 InChkey
HPFVBGJFAYZEBE-ZLQWOROUSA-N
1.8 Canonical Smiles
CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=CC(=O)CCC35C
1.9 Isomers Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=CC(=O)CC[C@]35C
2. 3D Conformer
3. Properties
3.1 Melting Point
98 - 104 C
3.2 Refractive Index
1.546
4. Safety and Handling
4.1 Risk Statements
R45
4.2 Safety Statements
53-22-26-36
4.3 Transport
HAZARD
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Carcinogenicity, Category 1B

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H350 May cause cancer

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

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

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

6. Computational chemical data
  • Molecular Weight:412.614g/mol
  • Molecular Formula:C12H13BRN6·HNO3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:412.29774513
  • Monoisotopic Mass:412.29774513
  • Complexity:732
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:43.4
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:6
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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