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Benzoic acid,4-[3-[4-[[2-[2-(9-acridinyl)-4-methyl-5-thiazolyl]ethoxy]carbonyl]phenyl]-1-triazenyl]-, 2-(1-pyrrolidinyl)ethyl ester structure
Benzoic acid,4-[3-[4-[[2-[2-(9-acridinyl)-4-methyl-5-thiazolyl]ethoxy]carbonyl]phenyl]-1-triazenyl]-, 2-(1-pyrrolidinyl)ethyl ester structure

Benzoic acid,4-[3-[4-[[2-[2-(9-acridinyl)-4-methyl-5-thiazolyl]ethoxy]carbonyl]phenyl]-1-triazenyl]-, 2-(1-pyrrolidinyl)ethyl ester

Iupac Name:3-nitrophenol
CAS No.:554-84-7
Molecular Weight:139.1088
1. Names and Identifiers
1.1 Name
Benzoic acid,4-[3-[4-[[2-[2-(9-acridinyl)-4-methyl-5-thiazolyl]ethoxy]carbonyl]phenyl]-1-triazenyl]-, 2-(1-pyrrolidinyl)ethyl ester
1.2 CAS No.
554-84-7
1.3 CID
11137
1.4 Molecular Formula
C17H12O3 (isomer)
1.5 Inchi
InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H
1.6 InChkey
RTZZCYNQPHTPPL-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC(=CC(=C1)O)[N+](=O)[O-]
1.8 Isomers Smiles
C1=CC(=CC(=C1)O)[N+](=O)[O-]
2. 3D Conformer
3. Properties
3.1 Melting Point
96-98℃
3.2 Vapour
70 mm Hg at 381 °F (NTP, 1992)
3.3 Refractive Index
1.612
3.4 Flash Point
131.3°C
4. Safety and Handling
4.1 Risk Statements
R20/21/22;R33;R36/37/38
4.2 Safety Statements
S22;S26;S36/37/39;S45
4.3 HazardClass
6.1
4.4 PackingGroup
III
4.5 Transport
UN 1663
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H318 Causes serious eye damage

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.

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/...

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

P332+P313 If skin irritation occurs: Get medical advice/attention.

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

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

P310 Immediately call a POISON CENTER/doctor/\u2026

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:139.1088g/mol
  • Molecular Formula:C17H12O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:139.026943022
  • Monoisotopic Mass:139.026943022
  • Complexity:131
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:66
  • Heavy Atom Count:10
  • 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
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