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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Pharmaceuticals and Biochemicals  /  Pharmaceutical  /  Others  /  Organic Intermediate
Benzeneethanol, 4-chloro-b-(4-chlorophenyl)-a,a-dimethyl- structure
Benzeneethanol, 4-chloro-b-(4-chlorophenyl)-a,a-dimethyl- structure

Benzeneethanol, 4-chloro-b-(4-chlorophenyl)-a,a-dimethyl-

Iupac Name:9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CAS No.:58-63-9
Molecular Weight:268.22608
1. Names and Identifiers
1.1 Name
Benzeneethanol, 4-chloro-b-(4-chlorophenyl)-a,a-dimethyl-
1.2 Synonyms

1,1-bis(4-chlorophenyl)-2-methylpropan-2-ol 2-Propanol,1,1-bis(p-chlorophenyl)-2-methyl- (5CI) AC1L46BH DTXSID60153122

1.3 CAS No.
58-63-9
1.4 CID
135398641
1.5 Molecular Formula
C17H17NO2 (isomer)
1.6 Inchi
InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
1.7 InChkey
UGQMRVRMYYASKQ-KQYNXXCUSA-N
1.8 Canonical Smiles
C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O
1.9 Isomers Smiles
C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
2. 3D Conformer
3. Properties
3.1 Melting Point
212-213℃
3.2 Boiling Point
434.4°Cat760mmHg
3.3 Refractive Index
-52 ° (C=1, H2O)
3.4 Alpha
-49.2 o (C=1,H2O 18 oC)
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S24/25
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:268.22608g/mol
  • Molecular Formula:C17H17NO2
  • XLogP3-AA:_2.1
  • Exact Mass:268.08077
  • Monoisotopic Mass:268.08077
  • Complexity:405
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:129
  • Heavy Atom Count:19
  • Defined Atom Stereocenter Count:4
  • 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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