Benzene, 1-(diphenylmethoxy)-2-nitro-

Iupac Name：(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

CAS No.：129453-61-8

Molecular Weight：606.777

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1. Names and Identifiers

1.1 Name: Benzene, 1-(diphenylmethoxy)-2-nitro-
1.2 Synonyms: 1-(Benzhydryloxy)-2-nitrobenzene 1-benzhydryloxy-2-nitrobenzene 2-Benzhydryloxy nitrobenzene 2-nitro-diphenylmethyoxybenzene 67810-89-3 Benzene, 1-(diphenylmethoxy)-2-nitro- CTK1J2916 DTXSID80428647

1.3 CAS No.: 129453-61-8

1.4 CID: 104741

1.5 Molecular Formula: C₂₄H₂₀CLN₃O₄ (isomer)

1.6 Inchi: InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1

1.7 InChkey: VWUXBMIQPBEWFH-WCCTWKNTSA-N

1.8 Canonical Smiles: CC12CCC3C(C1CCC2O)C(CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F

1.9 Isomers Smiles: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)
CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F

2. 3D Conformer

3. Properties

3.1 Melting Point: 104-106°C

3.2 Vapour: 3.95E-19mmHg at 25°C

3.3 Refractive Index: 1.521

3.4 Flash Point: °C

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

Reproductive toxicity, Additional category for effects on or via lactation

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H360 May damage fertility or the unborn child H362 May cause harm to breast-fed children H413 May cause long lasting harmful effects to aquatic life
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. P260 Do not breathe dust/fume/gas/mist/vapours/spray. P263 Avoid contact during pregnancy and while nursing. P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P273 Avoid release to the environment.
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：606.777g/mol
Molecular Formula：C_₂₄H_₂₀CLN_₃O_₄
Compound Is Canonicalized：True
XLogP3-AA：9.2
Exact Mass：606.317
Monoisotopic Mass：606.317
Complexity：854
Rotatable Bond Count：14
Hydrogen Bond Donor Count：2
Hydrogen Bond Acceptor Count：9
Topological Polar Surface Area：76.7A^2
Heavy Atom Count：41
Defined Atom Stereocenter Count：6
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： AAADcfB8McBAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGwQACAAADxSk2BKyBoAAAgqA AiBCAEBCAAAgIBAIiAAGCIgINiKiERKAcAAkwBEomAeAwPAPoAABAAAQAADAAAYAACAAAIAADAAA AA==

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7. Question & Answer

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