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Urea, N-(2-(bis(2-chloroethyl)amino)tetrahydro-2H-1,3,2-oxazaphosphorin-4-yl)-N-hydroxy-N-(2-propenyl)-, P-oxide structure
Urea, N-(2-(bis(2-chloroethyl)amino)tetrahydro-2H-1,3,2-oxazaphosphorin-4-yl)-N-hydroxy-N-(2-propenyl)-, P-oxide structure

Urea, N-(2-(bis(2-chloroethyl)amino)tetrahydro-2H-1,3,2-oxazaphosphorin-4-yl)-N-hydroxy-N-(2-propenyl)-, P-oxide

Iupac Name:3,5-dichloropyridin-4-amine
CAS No.:22889-78-7
Molecular Weight:163.00500
1. Names and Identifiers
1.1 Name
Urea, N-(2-(bis(2-chloroethyl)amino)tetrahydro-2H-1,3,2-oxazaphosphorin-4-yl)-N-hydroxy-N-(2-propenyl)-, P-oxide
1.2 Synonyms

DTXSID80914116 N-{2-[Bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda~5~-oxazaphosphinan-4-yl}-N-hydroxy-N'-prop-2-en-1-ylcarbamimidic acid Urea, N-(2-(bis(2-chloroethyl)amino)tetrahydro-2H-1,3,2-oxazaphosphorin-4-yl)-N-hydroxy-N'-(2-propenyl)-, P-oxide

1.3 CAS No.
22889-78-7
1.4 CID
89888
1.5 Molecular Formula
C12H25Cl2N4O4P (isomer)
1.6 Inchi
InChI=1S/C5H4Cl2N2/c6-3-1-9-2-4(7)5(3)8/h1-2H,(H2,8,9)
1.7 InChkey
ISIQAMHROGZHOV-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=C(C(=C(C=N1)Cl)N)Cl
1.9 Isomers Smiles
C1=C(C(=C(C=N1)Cl)N)Cl
2. Properties
3.1 Melting point
159°C
3.1 Refractive index
1.622
3.1 Vapour pressure
0.0212mmHg at 25°C
3.1 Precise Quality
161.97500
3.1 PSA
38.91000
3.1 logP
2.55180
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26-S36
4.1 Hazard Class
IRRITANT
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

Acute toxicity - Dermal, Category 1

Skin irritation, Category 2

Serious eye damage, Category 1

Acute toxicity - Inhalation, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H300 Fatal if swallowed

H310 Fatal in contact with skin

H315 Causes skin irritation

H318 Causes serious eye damage

H330 Fatal if inhaled

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P262 Do not get in eyes, on skin, or on clothing.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P284 [In case of inadequate ventilation] wear respiratory protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P310 Immediately call a POISON CENTER/doctor/\u2026

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P320 Specific treatment is urgent (see ... on this label).

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:163.00500g/mol
  • Molecular Formula:C12H25Cl2N4O4P
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.4
  • Exact Mass:161.9751535
  • Monoisotopic Mass:161.9751535
  • Complexity:89
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:38.9
  • Heavy Atom Count:9
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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