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| CAS No.: | 6685-76-3 |
|---|---|
| Name: | PHENYLGUANIDINE HYDROGEN CARBONATE |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C7H9N3.H2CO3 |
| Molecular Weight: | 197.194 |
| Synonyms: | N-Phenyl guanidine carbonate;Carbonic acid, compound with phenylguanidine (1:1); |
| EINECS: | 229-729-4 |
| Melting Point: | 149-153 °C |
| Boiling Point: | 428.8 °C at 760 mmHg |
| Flash Point: | 213.1 °C |
| PSA: | 119.43000 |
| LogP: | 2.08740 |
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- Total:18 Page 1 of 1 1
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Specification
The Phenylguanidine carbonate, with the CAS registry number 6685-76-3, is also known as N-Phenyl guanidine carbonate. Its EINECS registry number is 229-729-4. This chemical's molecular formula is C7H9N3·H2CO3 and molecular weight is 197.19. What's more, both its IUPAC name and systematic name are the same which is called Carbonic acid -1-phenylguanidine (1:1).
Physical properties about Phenylguanidine carbonate are: (1) # of Rule of 5 Violations: 1; (2) ACD/BCF (pH 5.5): 1; (3) ACD/BCF (pH 7.4): 1; (4) ACD/KOC (pH 5.5): 1; (5) ACD/KOC (pH 7.4): 1; (6) #H bond acceptors: 6; (7) #H bond donors: 6; (8) #Freely Rotating Bonds: 1; (9) Polar Surface Area: 119.43 Å2; (10) Flash Point: 213.1 °C; (11) Enthalpy of Vaporization: 72.1 kJ/mol; (12) Boiling Point: 428.8 °C at 760 mmHg; (13) Vapour Pressure: 4.1E-08 mmHg at 25 °C; (14) Melting Point: 149-153 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: N=C(N)Nc1ccccc1.OC(O)=O
(2) InChI: InChI=1/C7H9N3.CH2O3/c8-7(9)10-6-4-2-1-3-5-6;2-1(3)4/h1-5H,(H4,8,9,10);(H2,2,3,4)
(3) InChIKey: XDSYAIICRRZSJX-UHFFFAOYAQ