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Benzoic acid,3,5-diamino-, hydrate (1:1) structure
Benzoic acid,3,5-diamino-, hydrate (1:1) structure

Benzoic acid,3,5-diamino-, hydrate (1:1)

Iupac Name:2-(2-hydroxyethoxy)ethanol
CAS No.: 111-46-6
Molecular Weight:106.12
Modify Date.: 2022-03-22 10:51
1. Names and Identifiers
1.1 Name
Benzoic acid,3,5-diamino-, hydrate (1:1)
1.2 Synonyms

3,5-diaminobenzoic acid hydrate AB0091130 AK464311 AKOS027417720 benzoic acid, 3,5-diamino-, monohydrate Benzoicacid, 3,5-diamino-, monohydrate (6CI) KB-286698

1.3 CAS No.
111-46-6
1.4 CID
8117
1.5 Molecular Formula
C8H16N2O3 (isomer)
1.6 Inchi
InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2
1.7 InChkey
MTHSVFCYNBDYFN-UHFFFAOYSA-N
1.8 Canonical Smiles
C(COCCO)O
1.9 Isomers Smiles
C(COCCO)O
2. Properties
3.1 Melting point
?10 °C(lit.)
3.1 Boiling point
296.8°C at 760 mmHg
3.1 Refractive index
n20/D 1.447(lit.)
3.1 Vapour pressure
0.01 mm Hg ( 20 °C)
3.1 Precise Quality
106.062996
3.1 PSA
49.69000
3.1 logP
-1.01240
3. Safety and Handling
4.1 Symbol
GHS07, GHS08
4.1 Signal Word
Warning
4.1 Risk Statements
22
4.1 Safety Statements
46
4.1 Packing Group
Z01
4.1 Hazard Declaration
H302-H373
4.1 RIDADR
225kgs
4.1 WGK Germany
1
4.1 RTECS
ID5950000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

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

P330 Rinse mouth.

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: 106.12g/mol
  • Molecular Formula: C8H16N2O3
  • Compound Is Canonicalized: True
  • XLogP3-AA: -1.3
  • Exact Mass: 106.062994177
  • Monoisotopic Mass: 106.062994177
  • Complexity: 26.1
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 49.7
  • Heavy Atom Count: 7
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAAAACggAIAAAAABgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAACAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation