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Hydroxylamine,O-(phenylmethyl)-, hydrochloride (1:1)(CAS No. 2687-43-6)

Hydroxylamine,O-(phenylmethyl)-, hydrochloride (1:1) C7H9NO.HCl (cas 2687-43-6) Molecular Structure

2687-43-6 Structure

Identification and Related Records

【Name】
Hydroxylamine,O-(phenylmethyl)-, hydrochloride (1:1)
【CAS Registry number】
2687-43-6
【Synonyms】
Benzyloxyamine,hydrochloride (6CI,7CI)
Hydroxylamine, O-(phenylmethyl)-, hydrochloride (9CI)
Hydroxylamine, O-benzyl-, hydrochloride (8CI)
Benzyloxyammonium chloride
Hydroxylamine O-benzyl ether hydrochloride
O-(Phenylmethyl)hydroxylaminehydrochloride
O-Benzylhydroxylamine hydrochloride
Phenylmethoxyaminehydrochloride
[(Aminooxy)methyl]benzene hydrochloride
【EINECS(EC#)】
220-249-0
【Molecular Formula】
C7H9NO.HCl (Products with the same molecular formula)
【Molecular Weight】
159.61
【Inchi】
InChI=1/C7H9NO.ClH/c8-9-6-7-4-2-1-3-5-7;/h1-5H,6,8H2;1H
【Canonical SMILES】
C1=CC=C(C=C1)CON.Cl
【MOL File】
2687-43-6.mol

Chemical and Physical Properties

【Appearance】
white to light yellow crystal powder
【Melting Point】
238℃
【Boiling Point】
237.5 °C at 760 mmHg
【Vapour】
0.00923mmHg at 25°C
【Flash Point】
113.1 °C
【Stability】
Stable under normal temperatures and pressures.
【Storage temp】
Store at RT.
【Computed Properties】
Molecular Weight:159.6134 [g/mol]
Molecular Formula:C7H10ClNO
H-Bond Donor:2
H-Bond Acceptor:2
Rotatable Bond Count:2
Exact Mass:159.045092
MonoIsotopic Mass:159.045092
Topological Polar Surface Area:35.2
Heavy Atom Count:10
Formal Charge:0
Complexity:69.3
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:2

Safety and Handling

【Hazard Codes】
Xi:Irritant
【Risk Statements】
R36/37/38
【Safety Statements 】
S22;S24/25
【Sensitive】
Hygroscopic
【Specification】

The O-benzylhydroxylamine hydrochloride , with the CAS register number 2687-43-6, has other names as o-benzyl-hydroxylaminhydrochloride;labotest-bb lt00233131;benzyloxyamine hydrochloride;benzyloxyamine hcl;benzyloxyamine;benzylhydroxylamine hydrochloride;timtec-bb sbb003971;o-benzylhydroxylammonium chloride .

Physical properties of this kind of chemical are as the followings: (1)ACD/BCF (pH 5.5):  7.62  ; (2)ACD/BCF (pH 7.4):  8.82  ; (3)ACD/KOC (pH 5.5):  142.82  ; (4)ACD/KOC (pH 7.4):  165.23  ; (5)#H bond acceptors:  2  ; (6)#H bond donors:  2  ; (7)#Freely Rotating Bonds:  3  ; (8)Polar Surface Area:  12.47  ; (9)Flash Point:  113.1 °C  ; (10)Enthalpy of Vaporization:  47.44 kJ/mol  ; (11)Boiling Point:  237.5 °C at 760 mmHg  ; (12)Vapour Pressure:  0.0446 mmHg at 25°C .

It is a kind of white to light yellow crystal powde and it is hygroscopic. And being an irritant chemical to eyes, respiratory system and skin, it may cause inflammation to the skin or other mucous membranes and it may also cause damage to health. If by inhalation or if swallowed or in contact with skin, it will very harmful to our health.

As for all these harmful properties, you should be very careful while dealing with it. First, do not breathe dust and avoid contact with skin and eyes. Secondly, wear suitable protective clothing and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, if you need more safety information, you could refer to the WGK Germany  3. As for its storage method, it should be kept in room temperature and be kept in container dry.

As for its products category, it is various, including the following: pharmaceutical intermediates;hydroxylamines;hydroxylamines (o-substituted);amines;aromatics. Beside, it is also a reagent used for the synthesis of hydroxylamines and hydroxyamates.

In addition, you could refer to the following datas to get the molecular structure:
SMILES:Cl.O(N)Cc1ccccc1
InChI:InChI=1/C7H9NO.ClH/c8-9-6-7-4-2-1-3-5-7;/h1-5H,6,8H2;1H 
InChIKey:HYDZPXNVHXJHBG-UHFFFAOYAF

Below is the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 250mg/kg (250mg/kg)   National Technical Information Service. Vol. AD691-490,

Use and Manufacturing

【Usage】
A reagent used for the synthesis of hydroxylamines and hydroxyamates

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