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 structure
 structure

Iupac Name:azanium;2-amino-4-[hydroxy(methyl)phosphoryl]butanoate
CAS No.: 77182-82-2
Molecular Weight:198.159
Modify Date.: 2022-04-01 04:09
1. Names and Identifiers
1.1 CAS No.
77182-82-2
1.2 CID
11564649
1.3 Inchi
InChI=1S/C5H12NO4P.H3N/c1-11(9,10)3-2-4(6)5(7)8;/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10);1H3
1.4 InChkey
ZBMRKNMTMPPMMK-UHFFFAOYSA-N
1.5 Canonical Smiles
CP(=O)(CCC(C(=O)O)N)O.N
1.6 Isomers Smiles
CP(=O)(CCC(C(=O)O)N)O.N
2. Properties
3.1 Melting point
210℃
3.1 Precise Quality
215.10300
3.1 PSA
116.09000
3.1 logP
0.24480
3. Safety and Handling
4.1 Symbol
GHS07, GHS08
4.1 Signal Word
Danger
4.1 Risk Statements
R22
4.1 Safety Statements
53-45-24/25
4.1 Packing Group
III
4.1 Hazard Class
6.1(b)
4.1 Hazard Declaration
H302 + H312 + H332-H360Fd-H373
4.1 RIDADR
2588
4.1 Caution Statement
P201-P260-P280-P301 + P312 + P330-P308 + P313
4.1 WGK Germany
1
4.1 RTECS
EK7713600
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

Specific target organ toxicity \u2013 repeated exposure, Category 2

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H332 Harmful if inhaled

H373 May cause damage to organs through prolonged or repeated exposure

H360Fd

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.

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

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

Response

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

P330 Rinse mouth.

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

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

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

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

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

P314 Get medical advice/attention if you feel unwell.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 198.159g/mol
  • Molecular Formula:
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 198.07694396
  • Monoisotopic Mass: 198.07694396
  • Complexity: 193
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 6
  • Topological Polar Surface Area: 102
  • Heavy Atom Count: 12
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 2
  • CACTVS Substructure Key Fingerprint: AAADccBjOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHggQCCAACCjJgAQCCABAAjAIQACQCIAAAAAAAAAAAIGAAAACABAAAAAAQAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==