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Home> Encyclopedia >   /  Organic Acid  /  Organic Intermediate  /  Pharmaceutical Intermediates  /  Inorganic Acids  /  Other Chemicals
7-Methoxy-5-nitro-1,3-benzodioxole-4-carboxylic acid structure
7-Methoxy-5-nitro-1,3-benzodioxole-4-carboxylic acid structure

7-Methoxy-5-nitro-1,3-benzodioxole-4-carboxylic acid

Iupac Name:terephthalic acid
CAS No.:100-21-0
Molecular Weight:166.13
1. Names and Identifiers
1.1 Name
7-Methoxy-5-nitro-1,3-benzodioxole-4-carboxylic acid
1.2 Synonyms

1,3-Benzodioxole-4-carboxylic acid, 7-methoxy-5-nitro- Benzoic acid, 4-methoxy-2,3-(methylenedioxy)-6-nitro-

1.3 CAS No.
100-21-0
1.4 CID
7489
1.5 Molecular Formula
C15H12N2O2 (isomer)
1.6 Inchi
InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
1.7 InChkey
KKEYFWRCBNTPAC-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=CC=C1C(=O)O)C(=O)O
1.9 Isomers Smiles
C1=CC(=CC=C1C(=O)O)C(=O)O
2. Properties
3.1 Melting point
300 °C
3.1 Refractive index
1.5100 (estimate)
3.1 Vapour pressure
<0.01 mm Hg ( 20 °C)
3.1 Precise Quality
166.02700
3.1 PSA
74.60000
3.1 logP
1.08300
3. Safety and Handling
4.1 Risk Statements
36/37/38
4.1 Safety Statements
26-36
4.1 Packing Group
Z01
4.1 RIDADR
无资料?
4.1 WGK Germany
3
4.1 RTECS
WZ0875000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:166.13g/mol
  • Molecular Formula:C15H12N2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:166.02660867
  • Monoisotopic Mass:166.02660867
  • Complexity:169
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:74.6
  • Heavy Atom Count:12
  • 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
  • Here is an MSDS from Eastman Chemical company for Terephthalic acid . In a lot of cases, companies won't have a whole lot of information in their MSDS and some of the handling instructions are just generically generated, but this actually seems to have a lot of the information you are looking for. ...
  • Terephthalic acid is an important chemical used in the manufacture of polyesters and plasticisers. It contains only C C , H H , and O O . In one experiment, 0.4953 g 0.4953 g of the acid was burnt in excess oxygen. The gases produced were passed through C a C l X 2 C a C l X 2 and N a O H N a O H ....
  • I want to convert terephthalic acid (TPA) to an alcohol (however I think the correct term would be "a phenol"). I've read that lithium tetrahydridoaluminate ( L i A l H X 4 " style="position: relative;" tabindex="0" id="MathJax-Element-2-Frame" class="MathJax" L i A l H X 4 L i A l H X 4 ) can prod...
  • There is no reaction of terephthalic acid heating effect on internet (atleast Wikipedia). I have written the most probable reaction possible as per my knowledge. Please tell if it is spontaneous and possible or not. Also give real conditions of doing the reaction if possible.
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