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Name	Cholesteryl p-bis(2-chloroethyl)amino phenylacetate	EINECS	N/A
CAS No.	3546-10-9	Density	1.11g/cm³
PSA	29.54000	LogP	10.46630
Solubility	N/A	Melting Point	90-90.5°
Formula	C39H59 Cl2 N O2	Boiling Point	686.9°Cat760mmHg
Molecular Weight	644.89	Flash Point	369.2°C
Transport Information	N/A	Appearance	N/A
Safety	Suspected carcinogen with experimental carcinogenic and neoplastigenic data. When heated to decomposition it emits very toxic fumes of Cl⁻ and NO_x.	Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	Cholest-5-en-3-ol(3b)-,4-[bis(2-chloroethyl)amino]benzeneacetate (9CI); Cholesterol,[p-[bis(2-chloroethyl)amino]phenyl]acetate (7CI,8CI); Acetic acid,[p-[bis(2-chloroethyl)amino]phenyl]-, cholesteryl ester (8CI); 3b-Hydroxycholest-5-ene[p-[bis(2-chloroethyl)amino]phenyl]acetate; Cholesterylp-bis(2-chloroethyl)aminophenylacetate; DAL 25; Fenesterin; Fenestrin; NSC104469; NSC-104,469e; Phenesterin; Phenesterine; Phenestrin	Article Data	2

Cholesteryl p-bis(2-chloroethyl)amino phenylacetate Chemical Properties

IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-[(2R)-6-Methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]2-[4-[bis(2-chloroethyl)amino]phenyl]acetate
Following is the structure of Cholesteryl p-bis(2-chloroethyl)amino phenylacetate (CAS NO.3546-10-9):

Empirical Formula: C₃₉H₅₉Cl₂NO₂
Molecular Weight: 644.7973
Index of Refraction: 1.555
Appearance: White powder
Solubility:Insoluble in water
Density: 1.11 g/cm³
Flash Point: 369.2 °C
Surface Tension: 44.5 dyne/cm
Enthalpy of Vaporization: 100.71 kJ/mol
Boiling Point: 686.9 °C at 760 mmHg
Vapour Pressure of Cholesteryl p-bis(2-chloroethyl)amino phenylacetate (CAS NO.3546-10-9): 1.02E-18 mmHg at 25 °C
Canonical SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CC5=CC=C(C=C5)N(CCCl)CCCl)C)C
Isomeric SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CC5=CC=C(C=C5)N(CCCl)CCCl)C)C
InChI: InChI=1S/C39H59Cl2NO2/c1-27(2)7-6-8-28(3)34-15-16-35-33-14-11-30-26-32(17-19-38(30,4)36(33)18-20-39(34,35)5)44-37(43)25-29-9-12-31(13-10-29)42(23-21-40)24-22-41/h9-13,27-28,32-36H,6-8,14-26H2,1-5H3/t28-,32+,33+,34-,35+,36+,38+,39-/m1/s1
InChIKey: SPJCRMJCFSJKDE-ZWBUGVOYSA-N

Cholesteryl p-bis(2-chloroethyl)amino phenylacetate Consensus Reports

NCI Carcinogenesis Bioassay (gavage); Clear Evidence: mouse, rat NCITR* National Cancer Institute Carcinogenesis Technical Report Series. (Bethesda, MD 20014) No. NCI-CG-TR-60 ,1978.

Cholesteryl p-bis(2-chloroethyl)amino phenylacetate Safety Profile

Suspected carcinogen with experimental carcinogenic and neoplastigenic data. When heated to decomposition, Cholesteryl p-bis(2-chloroethyl)amino phenylacetate (CAS NO.3546-10-9) emits very toxic fumes of Cl⁻ and NO_x.

Cholesteryl p-bis(2-chloroethyl)amino phenylacetate Specification

Cholesteryl p-bis(2-chloroethyl)amino phenylacetate , its cas register number is 3546-10-9. It also can be called (p-(Bis(2-chloroethyl)amino)phenyl)acetic acid cholesterol ester ; 5-Cholesten-3-beta-ol 3-(p-(bis(2-chloroethyl)amino)phenyl)acetate ; Cholest-5-en-3-ol, (3-beta)-, 4-(bis(2-chloroethyl)amino)benzeneacetate ; Cholesterol, (p-(bis(2-chloroethyl)amino)phenyl) acetate ; Cholesteryl (p-(bis(2-chloroethyl)amino)phenyl)acetate ; Fenestrin ; N-(p-(Bis(2-chloroethyl)amino)phenyl)acetic acid chlestorol ester ; Phenesterin ; Phenesterine ; and Phenestrin . Its classification code are Drug / Therapeutic Agent; Mutation data and Tumor data. And it is an amine and ester. However, Cholesteryl p-bis(2-chloroethyl)amino phenylacetate (CAS NO.3546-10-9) is probably combustible.

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