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benzene, octacontyl- structure
benzene, octacontyl- structure

benzene, octacontyl-

Iupac Name:(3-formylphenyl)boronic acid
CAS No.:87199-16-4
Molecular Weight:149.94
1. Names and Identifiers
1.1 Name
benzene, octacontyl-
1.2 Synonyms

Octacontylbenzene

1.3 CAS No.
87199-16-4
1.4 CID
2734356
1.5 Molecular Formula
C81H162 (isomer)
1.6 Inchi
InChI=1S/C7H7BO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5,10-11H
1.7 InChkey
HJBGZJMKTOMQRR-UHFFFAOYSA-N
1.8 Canonical Smiles
B(C1=CC(=CC=C1)C=O)(O)O
1.9 Isomers Smiles
B(C1=CC(=CC=C1)C=O)(O)O
2. Properties
3.1 Density
0.843
3.1 Melting point
109-113℃
3.1 Refractive index
1.548
3.1 Precise Quality
150.04900
3.1 PSA
57.53000
3.1 logP
-0.82110
3. Safety and Handling
4.1 Symbol
GHS05;
4.1 Signal Word
DANGER
4.1 Risk Statements
R34
4.1 Safety Statements
S22;S26;S36/37/39;S45
4.1 Hazard Declaration
H314
4.1 RIDADR
UN 3261
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin corrosion, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H314 Causes severe skin burns and eye damage

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P363 Wash contaminated clothing before reuse.

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

P310 Immediately call a POISON CENTER/doctor/\u2026

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

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

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:149.94g/mol
  • Molecular Formula:C81H162
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:150.0488242
  • Monoisotopic Mass:150.0488242
  • Complexity:138
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:57.5
  • 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
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