3D Mol Similar

Aziridine, 1-nitroso-

Iupac Name：(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydrochloride

CAS No.：78246-49-8

Molecular Weight：365.82600

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1. Names and Identifiers

1.1 Name: Aziridine, 1-nitroso-
1.2 Synonyms: 1-Nitrosoaziridine CTK1B6345 DTXSID80576410 nitrosoaziridine

1.3 CAS No.: 78246-49-8

1.4 CID: 62878

1.5 Molecular Formula: C₁₉H₂₆BrNO₂S₂ (isomer)

1.6 Inchi: InChI=1S/C19H20FNO3.ClH/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;/h1-6,9,14,17,21H,7-8,10-12H2;1H/t14-,17-;/m0./s1

1.7 InChkey: GELRVIPPMNMYGS-RVXRQPKJSA-N

1.8 Canonical Smiles: C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4.Cl

1.9 Isomers Smiles: C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4.Cl

2. Properties

3.1 Melting point: 129-131ºC

3.1 Precise Quality: 365.11900

3.1 PSA: 39.72000

3.1 logP: 4.45730

3. Safety and Handling

4.1 Packing Group: III

4.1 Hazard Class: 6.1(b)

4.1 RIDADR: UN 3249

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Serious eye damage, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H302 Harmful if swallowed H318 Causes serious eye damage H335 May cause respiratory irritation H411 Toxic to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area. P273 Avoid release to the environment.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/\u2026 P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P391 Collect spillage.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：365.82600g/mol
Molecular Formula：C_₁₉H_₂₆BrNO_₂S_₂
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：365.1193994
Monoisotopic Mass：365.1193994
Complexity：402
Rotatable Bond Count：4
Hydrogen Bond Donor Count：2
Hydrogen Bond Acceptor Count：5
Topological Polar Surface Area：39.7
Heavy Atom Count：25
Defined Atom Stereocenter Count：2
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：2

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