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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Agrochemicals  /  Basic Organic Chemicals  /  Other Chemicals  /  Organic Intermediate
1,1’-Dideoxygossylic Acid structure
1,1’-Dideoxygossylic Acid structure

1,1’-Dideoxygossylic Acid

Iupac Name:benzene-1,2,3-triol
CAS No.:87-66-1
Molecular Weight:126.11004
1. Names and Identifiers
1.1 Name
1,1’-Dideoxygossylic Acid
1.2 Synonyms

[2,2'-Binaphthalene]-8,8'-dicarboxylic acid, 6,6',7,7'-tetrahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)- -DideoxygossylicAcid

1.3 CAS No.
87-66-1
1.4 CID
1057
1.5 Molecular Formula
C19H25ClF3N3O3 (isomer)
1.6 Inchi
InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
1.7 InChkey
WQGWDDDVZFFDIG-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=C(C(=C1)O)O)O
1.9 Isomers Smiles
C1=CC(=C(C(=C1)O)O)O
2. Properties
3.1 Melting point
131-135℃
3.1 Refractive index
n20/D 1.387
3.1 Vapour pressure
10 mm Hg ( 167.7 °C)
3.1 Precise Quality
126.03200
3.1 PSA
60.69000
3.1 logP
0.80340
3.1 pKa
3.16±0.40(Predicted)
3. Safety and Handling
4.1 Symbol
GHS07;GHS08;
4.1 Signal Word
Warning
4.1 Risk Statements
R20/21/22;R52/53;R68
4.1 Safety Statements
S36/37;S61
4.1 Packing Group
III
4.1 Hazard Class
6.1
4.1 Hazard Declaration
H302; H312; H332; H341; H412
4.1 RIDADR
UN 1814/2811
4.1 WGK Germany
3
4.1 RTECS
UX2800000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

Germ cell mutagenicity, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H332 Harmful if inhaled

H341 Suspected of causing genetic defects

H412 Harmful to aquatic life with long lasting effects

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.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P273 Avoid release to the environment.

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/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

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

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

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Other Information
5.0 Uses
1,1’-Dideoxygossylic Acid are used for anti-HIV activity. 1,1’-Dideoxygossylic Acid and other related Dideoxygossypols are tested for their ability to inhibit the replication of HIV in vitro.
6. Computational chemical data
  • Molecular Weight:126.11004g/mol
  • Molecular Formula:C19H25ClF3N3O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:126.031694049
  • Monoisotopic Mass:126.031694049
  • Complexity:84.3
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:60.7
  • Heavy Atom Count:9
  • 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
7. Question & Answer
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