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| CAS No.: | 5555-48-6 |
|---|---|
| Name: | 1-[(Ammoniooxy)methyl]-2-chlorobenzene chloride |
| Molecular Structure: | |
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| Formula: | C7H8ClNO.HCl |
| Molecular Weight: | 194.06 |
| Synonyms: | 1-[(Aminooxy)methyl]-2-chlorobenzene hydrochloride |
| Melting Point: | 145-148°C |
| Boiling Point: | 274 °C at 760 mmHg |
| Flash Point: | 119.5 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 35.25000 |
| LogP: | 3.23260 |
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Specification
The 1-[(Ammoniooxy)methyl]-2-chlorobenzene chloride, with CAS registry number 5555-48-6, has the systematic name of [(2-chlorobenzyl)oxy]ammonium chloride. Besides this, it is also called O-(2-Chlorobenzyl)hydroxylamine hydrochloride. And the chemical formula of this chemical is C7H8ClNO.HCl.
Physical properties of 1-[(Ammoniooxy)methyl]-2-chlorobenzene chloride:(1)ACD/LogP: 2.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.13; (4)ACD/LogD (pH 7.4): 2.14; (5)ACD/BCF (pH 5.5): 24.5; (6)ACD/BCF (pH 7.4): 25.03; (7)ACD/KOC (pH 5.5): 341.52; (8)ACD/KOC (pH 7.4): 348.79; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 9.23 Å2; (13)Flash Point: 119.5 °C; (14)Enthalpy of Vaporization: 51.24 kJ/mol; (15)Boiling Point: 274 °C at 760 mmHg; (16)Vapour Pressure: 0.00555 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The 1-[(Ammoniooxy)methyl]-2-chlorobenzene chloride irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].Clc1ccccc1CO[NH3+]
(2)InChI: InChI=1/C7H9ClNO.ClH/c8-7-4-2-1-3-6(7)5-10-9;/h1-4H,5H2,9H3;1H/q+1;/p-1
(3)InChIKey: XKUIYMHSMYIOIA-REWHXWOFAP
(4)Std. InChI: InChI=1S/C7H9ClNO.ClH/c8-7-4-2-1-3-6(7)5-10-9;/h1-4H,5H2,9H3;1H/q+1;/p-1
(5)Std. InChIKey: XKUIYMHSMYIOIA-UHFFFAOYSA-M