Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >
(7-cyano-9,9-dimethyl-9H-fluoren-2-yl)boronic acid structure
(7-cyano-9,9-dimethyl-9H-fluoren-2-yl)boronic acid structure

(7-cyano-9,9-dimethyl-9H-fluoren-2-yl)boronic acid

Iupac Name:benzene-1,3-diol
CAS No.: 108-46-3
Molecular Weight:110.112
Modify Date.: 2022-04-02 15:37
1. Names and Identifiers
1.1 Name
(7-cyano-9,9-dimethyl-9H-fluoren-2-yl)boronic acid
1.2 CAS No.
108-46-3
1.3 CID
5054
1.4 Molecular Formula
C10H9ClFN3 (isomer)
1.5 Inchi
InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
1.6 InChkey
GHMLBKRAJCXXBS-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC(=CC(=C1)O)O
1.8 Isomers Smiles
C1=CC(=CC(=C1)O)O
2. Properties
3.1 Melting point
109-111℃
3.1 Boiling point
179-181 °C(Press: 14 Torr)
3.1 Refractive index
1.612
3.1 Vapour pressure
0.00229mmHg at 25°C
3.1 Precise Quality
110.03700
3.1 PSA
40.46000
3.1 logP
1.09780
3. Safety and Handling
4.1 Symbol
GHS07, GHS08, GHS09
4.1 Signal Word
Danger
4.1 Risk Statements
R22;R36/38;R50
4.1 Safety Statements
S26;S61
4.1 Packing Group
III
4.1 Hazard Class
6.1
4.1 Hazard Declaration
H302-H315-H317-H319-H370-H410
4.1 RIDADR
UN 2876
4.1 Caution Statement
P260-P273-P280-P308 + P311-P333 + P313-P337 + P313
4.1 WGK Germany
2
4.1 RTECS
VG9625000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H400 Very toxic to aquatic life

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.

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/...

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.

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

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 110.112g/mol
  • Molecular Formula: C10H9ClFN3
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 110.036779430
  • Monoisotopic Mass: 110.036779430
  • Complexity: 64.9
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 40.5
  • 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: AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAACASAkAAwBoAAAgCAACBCAAACAAAgIAAIiAAGCIgIJyKCERKAcAAlwBUImAeAYAQAAAAACAAAAAAAAAAQAAAAAAAAAAAAAA==
6. Question & Answer
  • I am supposed to perform the above shown reaction in the lab soon, but I don't really understand the mechanism behind it. I got told by my lab assistant that the mechanism is an electrophilic aromatic substitution in which resorcinol (benzin-1,3-diol) acts as the electrophile and iodine as nucleoph...
  • This question is from a book that gives the answer as hydroquinone &lt; resorcinol &lt; phenol &lt; catechol " style="text-align: center; position: relative;" tabindex="0" id="MathJax-Element-2-Frame" class="MathJax" hydroquinone < resorcinol < phenol < catechol hydroquinone &l...
  • A common reaction used to identify resorcinol (benzene-1,3-diol) in the laboratory is to react it with chloroform in presence of 30% sodium hydroxide (NaOH). A red coloured solution (or precipitate) is produced. I have searched many books and websites, but none of them give any clue about the actua...
  • Uses for Resorcinol May 15 2021
    Resorcinol is a 1,3-isomer (or meta-isomer) of benzenediol with the formula C6H4(OH)2. It is used as an antiseptic and disinfectant in topical pharmaceutical products in the treatment of skin disorders and infections such as acne, seborrheic dermatitis, eczema, psoriasis, corns, calluses, and warts...
8. Realated Product Infomation