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Basic Information
CAS No.: 552-80-7
Name: DIMETHYLSTILBESTROL
Molecular Structure:
Molecular Structure of 552-80-7 (DIMETHYLSTILBESTROL)
Formula: C16H16 O2
Molecular Weight: 240.302
Synonyms: 4,4'-Stilbenediol,a,a'-dimethyl-, (E)- (8CI); Phenol,4,4'-(1,2-dimethyl-1,2-ethenediyl)bis-, (E)-; Dimethylstilbestrol; NSC 45946; a,a'-Dimethyl-4,4'-stilbenediol
Density: 1.148g/cm3
Boiling Point: 381°Cat760mmHg
Flash Point: 178.8°C
Safety: Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 40.46000
LogP: 4.04840
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Chemistry

Molecule structure of Dimethylstilbestrol (CAS NO.552-80-7):

IUPAC Name: 4-[(E)-3-(4-Hydroxyphenyl)but-2-en-2-yl]phenol 
Molecular Weight: 240.29704 g/mol
Molecular Formula: C16H16O2 
Density: 1.148 g/cm3 
Boiling Point: 381 °C at 760 mmHg 
Flash Point: 178.8 °C
Index of Refraction: 1.624
Molar Refractivity: 73.95 cm3
Molar Volume: 209.2 cm3
Polarizability: 29.32×10-24 cm3
Surface Tension: 48.5 dyne/cm 
Enthalpy of Vaporization: 65.39 kJ/mol
Vapour Pressure: 2.39E-06 mmHg at 25 °C
XLogP3-AA: 4.7
H-Bond Donor: 2
H-Bond Acceptor: 2
Rotatable Bond Count: 2
Tautomer Count: 3
Exact Mass: 240.11503
MonoIsotopic Mass: 240.11503
Topological Polar Surface Area: 40.5
Heavy Atom Count: 18
Complexity: 262
Canonical SMILES: CC(=C(C)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
Isomeric SMILES: C/C(=C(/C)\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O
InChI: InChI=1S/C16H16O2/c1-11(13-3-7-15(17)8-4-13)12(2)14-5-9-16(18)10-6-14/h3-10,17-18H,1-2H3/b12-11+
InChIKey Dimethylstilbestrol (CAS NO.552-80-7): XPINIPXARSNZDM-VAWYXSNFSA-N

Toxicity Data With Reference

1.    

otr-ham:emb 10 mg/L

     CNREA8    Cancer Research. 42 (1982),3040.

Safety Profile

Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.

Specification

 Dimethylstilbestrol (CAS NO.552-80-7) is also named as (E)-4,4'-(1,2-Dimethyl-1,2-ethenediyl)bisphenol ; AI3-61021 ; Dimethylstilboestrol ; NSC 45946 ; alpha,alpha'-Dimethyl-4,4'-stilbenediol (E)- ; 4,4'-(1,2-dimethyl-1,2-ethenediyl)bis(phenol) (E)- (9CI) ; 4,4'-Stilbenediol, alpha,alpha'-dimethyl-, (E)- ; Phenol, 4,4'-((1E)-1,2-dimethyl-1,2-ethenediyl)bis- ; Phenol, 4,4'-(1,2-dimethyl-1,2-ethenediyl)bis-, (E)- (9CI) .