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Benzoic acid,4-[[(3-nitrophenyl)methylene]amino]- structure
Benzoic acid,4-[[(3-nitrophenyl)methylene]amino]- structure

Benzoic acid,4-[[(3-nitrophenyl)methylene]amino]-

Iupac Name:2-[2-hydroxyethyl(methyl)amino]ethanol
CAS No.:105-59-9
Molecular Weight:119.16200
1. Names and Identifiers
1.1 Name
Benzoic acid,4-[[(3-nitrophenyl)methylene]amino]-
1.2 Synonyms

3996-28-9 4-[(1e)-2-(3-nitrophenyl)-1-azavinyl]benzoic acid 4-[(3-nitrophenyl)methylideneamino]benzoic acid 4-{[(e)-(3-nitrophenyl)methylidene]amino}benzoic acid AC1L7CJT AKOS002268895 BENZOIC ACID,4-[[(3-NITROPHENYL)METHYLENE]AMINO]- Benzoicacid, p-[(m-nitrobenzylidene)amino]- (6CI,7CI,8CI) DS-010443 DTXSID70308787 MCULE-1578665720 NSC 209038 nsc209038 OR266975 ST50170921 STL301693 ZINC17025255 ZINC498793

1.3 CAS No.
105-59-9
1.4 CID
7767
1.5 Inchi
InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3
1.6 InChkey
CRVGTESFCCXCTH-UHFFFAOYSA-N
1.7 Canonical Smiles
CN(CCO)CCO
1.8 Isomers Smiles
CN(CCO)CCO
2. 3D Conformer
3. Properties
3.1 Density
1.48
3.2 Melting Point
-21 °C
3.3 Boiling Point
424.9°C at 760 mmHg
3.4 Vapour
0.00431mmHg at 25°C
3.5 Refractive Index
n20/D 1.469(lit.)
3.6 Flash Point
187.6°C
4. Safety and Handling
4.1 Risk Statements
R36
4.2 Safety Statements
S24
4.3 HazardClass
8
4.3 PackingGroup
II
4.4 Transport
2735
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

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

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:119.16200g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • Exact Mass:119.095
  • Monoisotopic Mass:119.095
  • Complexity:43.7
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:43.7A^2
  • Heavy Atom Count:8
  • 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: AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAAAADhgAYCAAMAAgAA AAAAAAAAAAAAAAAAAAAIAAACEAAAAAAAAAAAAACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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