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bis(2-hydroxyethyl)ammonium dihydrogen phosphate structure
bis(2-hydroxyethyl)ammonium dihydrogen phosphate structure

bis(2-hydroxyethyl)ammonium dihydrogen phosphate

Iupac Name:(NE)-N-[1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-ylidene]nitramide
CAS No.: 138261-41-3
Molecular Weight:255.661
Modify Date.: 2022-03-10 04:45
1. Names and Identifiers
1.1 Name
bis(2-hydroxyethyl)ammonium dihydrogen phosphate
1.2 Synonyms

2,2'-Iminobis(ethanol)/phosphoric acid,(1:x) 2,2'-iminobis-ethano phosphate (salt) Diethanolamine-phosphoric acid salt Ethanol, 2,2′-iminobis-, phosphate (1:?) Ethanol, 2,2′-iminobis-, phosphate (salt) Ethanol, 2,2′-iminodi-, phosphate (salt) Ethanol, 2,2'-iminobis-, phosphate (salt) Ethanol,2,2'-iminobis-,phosphate(salt) Phosphoric acid,diethanolamine salt

1.3 CAS No.
138261-41-3
1.4 CID
86287518
1.5 Molecular Formula
C11H16ClNO2 (isomer)
1.6 Inchi
InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
1.7 InChkey
YWTYJOPNNQFBPC-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CN(C(=N[N+](=O)[O-])N1)CC2=CN=C(C=C2)Cl
1.9 Isomers Smiles
C1CN(/C(=N/[N+](=O)[O-])/N1)CC2=CN=C(C=C2)Cl
2. Properties
3.1 Melting point
144℃
3.1 Boiling point
253.3°C at 760 mmHg
3.1 Refractive index
1.713
3.1 Vapour pressure
5.47E-07mmHg at 25°C
3.1 Precise Quality
255.052307
3.1 PSA
89.04000
3.1 logP
1.47780
3.1 Color/Form
PRISMS
USUALLY OFFERED AS A VISCOUS LIQUID
CRYSTALLINE SOLID
Colorless crystals or a syrupy, white liquid (above 82 degrees F).
3.2 Water Solubility
VERY SOL IN ALC
MISCIBLE WITH WATER, METHANOL WATER; SOL IN BENZENE: 4.2% @ 25 DEG C; IN ETHER: 0.8% @ 25 DEG C; IN N-HEPTANE: LESS THAN 0.1% @ 25 DEG C; IN CARBON TETRACHLORIDE: LESS THAN 0.1% @ 25 DEG C
3.3 Spectral Properties
INDEX OF REFRACTION: 1.4753 @ 30 DEG C/D
SADTLER REFERENCE NUMBER: 5830 (IR, PRISM)
IR: 5638 (Coblentz Society Spectral Collection)
NMR: 6575 (Sadtler Research Laboratories Spectral Collection)
MASS: 313 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
3. Safety and Handling
4.1 Symbol
GHS02, GHS07
4.1 Signal Word
Danger
4.1 Risk Statements
11-20/21/22-36-22-20/22
4.1 Safety Statements
26-36-22-36/37-16-46-44
4.1 Exposure Standards and Regulations
Diethanolamine is an indirect food additive for use only as a component of adhesives.
4.2 Packing Group
III
4.2 Octanol/Water Partition Coefficient
log Kow= - 1.43 (est)
4.3 Other Preventative Measures
SRP: Contaminated protective clothing should be segregated in such a manner so that there is no direct personal contact by personnel who handle, dispose, or clean the clothing. Quality assurance to ascertain the completeness of the cleaning procedures should be implemented before the decontaminated protective clothing is returned for reuse by the workers. Contaminated clothing should not be taken home at end of shift, but should remain at employee's place of work for cleaning.
The worker should immediately wash the skin when it becomes contaminated.
Work clothing that becomes wet or significantly contaminated should be removed and replaced.
Workers whose clothing may have become contaminated should change into uncontaminated clothing before leaving the work premises.
4.4 Hazard Class
6.1(b)
4.4 Hazard Declaration
H225-H302-H312-H319-H332
4.4 RIDADR
UN 2588
4.4 Fire Fighting Procedures
Use water spray, dry chemical, alcohol foam or carbon dioxide fire extinguishing agent. Use water to keep fire-exposed containers cool, to disperse the vapors, to flush spills away from exposure, to dillute spills to nonflammable mixtures and to prevent the spread of fires.
4.5 FirePotential
FIRE HAZARD: SLIGHT, WHEN EXPOSED TO HEAT OR FLAME; CAN REACT WITH OXIDIZING MATERIALS.
4.6 Caution Statement
P210-P280-P305 + P351 + P338
4.6 Formulations/Preparations
DIETHANOLAMINE CONDENSATES ARE OFFERED COMMERCIALLY AS ONE MOLE OF FATTY ACID WITH 2 MOLES OF DIETHANOLAMINE
4.7 WGK Germany
2
4.7 RTECS
NJ0560000
4.7 Protective Equipment and Clothing
Wear butyl rubber gloves, general cartridge respirators and overalls.
Wear appropriate personal protective clothing to prevent skin contact.
Wear appropriate eye protection to prevent eye contact.
Eyewash fountains should be provided in areas where there is any possbility that workers could be exposed to the substance; this is irrespective of the recommendation involving the wearing of eye protection.
Facilities for quickly drenching the body should be provided within the immediate work area for emergency use where there is a possibility of exposure. [Note: It is intended that these facilities provide a sufficient quantity or flow of water to quickly remove the substance from any body areas likely to be exposed. The actual determination of what constitutes an adequate quick drench facility depends on the specific circumstances. In certain instances, a deluge shower should be readily available, whereas in others, the availability of water from a sink or hose could be considered adequate.]
4.8 Reactivities and Incompatibilities
Oxidizers, strong acids, acid anhydrides, halides [Note: Reacts with carbon dioxide in the air. Hygroscopic (i.e., absorbs moisture from the air). Corrosive to copper, zinc, & galvanized iron].
4.9 Skin, Eye, and Respiratory Irritations
Slight irritation of skin and mucous membranes.
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H410 Very 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.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 255.661g/mol
  • Molecular Formula: C11H16ClNO2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.2
  • Exact Mass: 255.0523023
  • Monoisotopic Mass: 255.0523023
  • Complexity: 319
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 86.3
  • Heavy Atom Count: 17
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADccBzsAAEAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAABgAAAHAIcAAAADALBGiQ9gJPIUAChAjBnZQCCgCAxByAJ2KA4ZpiIYOLB25GUIAhokALIyAYQAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation