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Home> Encyclopedia >   /  Benzene & Derivatives  /  Plastic Auxiliary Agents  /  Pharmaceutical Intermediates  /  Ester & Derivatives  /  Organic Intermediate
T6689638 structure
T6689638 structure

T6689638

Iupac Name:dibutyl benzene-1,2-dicarboxylate
CAS No.:84-74-2
Molecular Weight:278.348
1. Names and Identifiers
1.1 Name
T6689638
1.2 Synonyms

2-(2h-1,3-benzodioxol-4-yl)-3-(5-chloropyridin-2-yl)-1,2,3,4-tetrahydroquinazolin-4-one MCULE-6388509461 MOLPORT-009-086-045 Z730910136

1.3 CAS No.
84-74-2
1.4 CID
3026
1.5 Molecular Formula
C23H20N2O4 (isomer)
1.6 Inchi
InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
1.7 InChkey
DOIRQSBPFJWKBE-UHFFFAOYSA-N
1.8 Canonical Smiles
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC
1.9 Isomers Smiles
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC
2. Properties
3.1 Melting point
-35℃
3.1 Refractive index
1.491
3.1 Vapour pressure
1 mm Hg ( 147 °C)
3.1 Precise Quality
278.15200
3.1 PSA
52.60000
3.1 logP
3.60040
3. Safety and Handling
4.1 Symbol
GHS08;GHS09;
4.1 Signal Word
DANGER
4.1 Risk Statements
R61;R50;R62
4.1 Safety Statements
S53;S45;S61
4.1 Packing Group
III
4.1 Hazard Class
9
4.1 Hazard Declaration
H360Df; H400
4.1 RIDADR
UN 2810/9095/3082
4.1 Caution Statement
P201; P273; P308 + P313
4.1 WGK Germany
2
4.1 RTECS
TI0875000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

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

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H400 Very toxic to aquatic life

H360Df

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

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

P391 Collect spillage.

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:278.348g/mol
  • Molecular Formula:C23H20N2O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:278.15180918
  • Monoisotopic Mass:278.15180918
  • Complexity:271
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:52.6
  • Heavy Atom Count:20
  • 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
  • Physical and Chemical Properties Dibutyl phthalate is a colorless transparent oily liquid with a slight aromatic odor. It is insoluble in water, soluble in common organic solvents and hydrocarbons. It is obtained by using phthalic anhydride and n-butanol as raw materials, sulfuric acid or non-acidi...
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