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1-(3-Chloropropyl)-6-nitro-1H-benzimidazole structure
1-(3-Chloropropyl)-6-nitro-1H-benzimidazole structure

1-(3-Chloropropyl)-6-nitro-1H-benzimidazole

Iupac Name:(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CAS No.:50-23-7
Molecular Weight:362.4599
1. Names and Identifiers
1.1 Name
1-(3-Chloropropyl)-6-nitro-1H-benzimidazole
1.2 Synonyms

1-Chloro-3-(6-nitrobenzimidazol-1-yl)propane 1H-Benzimidazole, 1-(3-chloropropyl)-6-nitro-

1.3 CAS No.
50-23-7
1.4 CID
5754
1.5 Molecular Formula
C24H28ClNO7 (isomer)
1.6 Inchi
InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
1.7 InChkey
JYGXADMDTFJGBT-VWUMJDOOSA-N
1.8 Canonical Smiles
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O
1.9 Isomers Smiles
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
2. Properties
3.1 Melting point
213-220℃
3.1 Refractive index
1.594
3.1 Vapour pressure
1.35X10-13 mm Hg at 25 °C (est)
3.1 Precise Quality
362.20900
3.1 PSA
94.83000
3.1 logP
1.78160
3. Safety and Handling
4.1 Symbol
GHS08
4.1 Signal Word
Warning
4.1 Risk Statements
R62;R63
4.1 Safety Statements
S36/37;S45
4.1 Hazard Declaration
H361
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P281
4.1 WGK Germany
3
4.1 RTECS
GM8925000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

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

5. Computational chemical data
  • Molecular Weight:362.4599g/mol
  • Molecular Formula:C24H28ClNO7
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:362.20932405
  • Monoisotopic Mass:362.20932405
  • Complexity:684
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:94.8
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:7
  • 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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