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

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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

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5. Computational chemical data

Molecular Weight：362.4599g/mol
Molecular Formula：C_₂₄H_₂₈ClNO_₇
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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