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77146-42-0

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Basic Information
CAS No.: 77146-42-0
Name: chlorhexidine phosphanilate
Molecular Structure:
Molecular Structure of 77146-42-0 (chlorhexidine phosphanilate)
Formula: C22H30Cl2N10.2C6H8NO3P
Molecular Weight: 851.6594
Synonyms: Chlorhexidine phosphanilate [USAN];1,1-Hexamethylenebis(5-(p-chlorophenyl)biguanide) (p-aminophenyl)phosphonate (1:2);Phosphonic acid,(4-aminophenyl)-,compd. with N,N''-bis(4-chlorophenyl)-3,12-diimino-2,4,- 11,13-tetraazatetradecanediimidamide (2:1);2,4,11,13-Tetraazatetradecanediimidamide, N,N-bis(4-chlorophenyl)-3,12-diimino-, (4-aminophenyl)phosphonate (1:2);WP 973;CHLORHEXIDINE PHOSPHANILATE;2-[N-[6-[[amino-[[amino-[(4-chlorophenyl)amino]methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-1-(4-chlorophenyl)guanidine; (4-aminophenyl)phosphonic acid;
Boiling Point: 699.3 °C at 760 mmHg
Flash Point: 376.7 °C
PSA: 354.30000
LogP: 7.58980
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Specification

The Chlorhexidine phosphanilate is an organic compound with the formula C22H30Cl2N10.2C6H8NO3P. The IUPAC name of this chemical is (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine; (4-aminophenyl)phosphonic acid. With the CAS registry number 77146-42-0, it is also named as phosphanilic acid chlorhexidine salt.

Physical properties about Chlorhexidine phosphanilate are: (1)ACD/LogP: 4.93; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 4; (7)ACD/KOC (pH 7.4): 2; (8)#H bond acceptors: 10; (9)#H bond donors: 10; (10)#Freely Rotating Bonds: 11; (11)Polar Surface Area: 68.88 Å2; (12)Flash Point: 376.7 °C; (13)Enthalpy of Vaporization: 102.37 kJ/mol; (14)Boiling Point: 699.3 °C at 760 mmHg; (15)Vapour Pressure: 2.11E-19 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc2ccc(N/C(=N/C(=N/CCCCCC/N=C(/N=C(\N)Nc1ccc(Cl)cc1)N)N)N)cc2.O=P(O)(O)c1ccc(N)cc1.O=P(O)(O)c1ccc(N)cc1
(2)InChI: InChI=1/C22H30Cl2N10.2C6H8NO3P/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*7-5-1-3-6(4-2-5)11(8,9)10/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1-4H,7H2,(H2,8,9,10)
(3)InChIKey: NSCOCGOFKMUTMW-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C22H30Cl2N10.2C6H8NO3P/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*7-5-1-3-6(4-2-5)11(8,9)10/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1-4H,7H2,(H2,8,9,10)
(5)Std. InChIKey: NSCOCGOFKMUTMW-UHFFFAOYSA-N