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2-Amino-5-fluoro-4-iodo-benzoic acid methyl ester structure
2-Amino-5-fluoro-4-iodo-benzoic acid methyl ester structure

2-Amino-5-fluoro-4-iodo-benzoic acid methyl ester

Iupac Name:diethyl propanedioate
CAS No.:105-53-3
Molecular Weight:160.16778
1. Names and Identifiers
1.1 Name
2-Amino-5-fluoro-4-iodo-benzoic acid methyl ester
1.2 CAS No.
105-53-3
1.3 CID
7761
1.4 Molecular Formula
C4H13ClN2O (isomer)
1.5 Inchi
InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3
1.6 InChkey
IYXGSMUGOJNHAZ-UHFFFAOYSA-N
1.7 Canonical Smiles
CCOC(=O)CC(=O)OCC
1.8 Isomers Smiles
CCOC(=O)CC(=O)OCC
2. Properties
3.1 Melting point
-50℃
3.1 Refractive index
1.413-1.415
3.1 Vapour pressure
0.27 mmHg
3.1 Precise Quality
160.07400
3.1 PSA
52.60000
3.1 logP
0.50270
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25
4.1 Packing Group
Z01
4.1 Hazard Declaration
H319
4.1 RIDADR
无资料?
4.1 Caution Statement
P305 + P351 + P338
4.1 WGK Germany
1
4.1 RTECS
OO0700000
4. 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

5. Computational chemical data
  • Molecular Weight:160.16778g/mol
  • Molecular Formula:C4H13ClN2O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:160.07355886
  • Monoisotopic Mass:160.07355886
  • Complexity:125
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:52.6
  • Heavy Atom Count:11
  • 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
6. Question & Answer
  • For the reaction of diethyl malonate with N H X 2 N H X 2 " style="position: relative;" tabindex="0" id="MathJax-Element-2-Frame" class="MathJax" N H X 2 N H X 2 N H X 2 N H X 2 in aqueous medium in presence of C H X 3 C H X 2 O H " style="position: relative;" tabindex="0" id="MathJax-Element-3-Fra...
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