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
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