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Benzenamine,3-methyl-4-(3-pyridazinyloxy)- structure
Benzenamine,3-methyl-4-(3-pyridazinyloxy)- structure

Benzenamine,3-methyl-4-(3-pyridazinyloxy)-

Iupac Name:bis(2-ethylhexyl) benzene-1,2-dicarboxylate
CAS No.: 117-81-7
Molecular Weight:390.55612
Modify Date.: 2022-03-24 04:54
1. Names and Identifiers
1.1 Name
Benzenamine,3-methyl-4-(3-pyridazinyloxy)-
1.2 Synonyms

3-methyl-4-(3-pyridazinyloxy)aniline 3-methyl-4-(pyridazin-3-yloxy)aniline 3-methyl-4-[(pyridazin-3-yl)oxy]aniline AK464877 AKOS017549089 benzenamine, 3-methyl-4-(3-pyridazinyloxy)- benzenamine, 3-methyl-4-(3-pyridazinyloxy)- (9ci) CTK5F7787 DTXSID90668491 HE399402 HIPWONLNEDIBDA-UHFFFAOYSA-N KB-288096 ZINC39118780

1.3 CAS No.
117-81-7
1.4 CID
8343
1.5 Molecular Formula
C5H11BO2 (isomer)
1.6 Inchi
InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3
1.7 InChkey
BJQHLKABXJIVAM-UHFFFAOYSA-N
1.8 Canonical Smiles
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
1.9 Isomers Smiles
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
2. Properties
3.1 Density
1.144
3.1 Melting point
-50℃
3.1 Refractive index
Index of refraction: 1.4853 at 20 deg C/D
3.1 Flash Point
151.4°C
3.1 Vapour pressure
1.32 mm Hg at 392 ° F (NTP, 1992)
3.1 Precise Quality
390.277008
3.1 PSA
52.60000
3.1 logP
6.43300
3. Safety and Handling
4.1 Symbol
GHS08
4.1 Signal Word
Danger
4.1 Risk Statements
R60;R61
4.1 Safety Statements
S45;S53
4.1 Packing Group
III
4.1 Hazard Class
9
4.1 Hazard Declaration
H360FD
4.1 RIDADR
UN 1230 3/PG 2
4.1 Caution Statement
P201-P280-P308 + P313
4.1 WGK Germany
1
4.1 RTECS
TI0350000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H360FD

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

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

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

Response

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. Computational chemical data
  • Molecular Weight: 390.55612g/mol
  • Molecular Formula: C5H11BO2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 390.27700969
  • Monoisotopic Mass: 390.27700969
  • Complexity: 394
  • Rotatable Bond Count: 16
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 52.6
  • Heavy Atom Count: 28
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADQCgmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==
6. Question & Answer
  • Di-2-ethylhexyl phthalate (DEHP) is the most common member of the class of phthalates, which are used as plasticizers in polymer products to make plastic flexible. DEHP is also called bis(2-ethylhexyl) phthalate or dioctyl phthalate (DOP). This colorless viscous and lipophilic liquid is more solubl...
8. Realated Product Infomation