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1,2-Benzenedicarboxylicacid, 1-(1-methylethyl) ester structure
1,2-Benzenedicarboxylicacid, 1-(1-methylethyl) ester structure

1,2-Benzenedicarboxylicacid, 1-(1-methylethyl) ester

Iupac Name:deuterio 2,3,3-trideuterioprop-2-enoate
CAS No.:285138-82-1
Molecular Weight:76.09
Introduction: Monoisopropyl Phthalate is shown to have anti-estrogenic activities at higher than 10-4 M. It can also be used for the preparation of SB-462795, a cathepsin K inhibitor.
1. Names and Identifiers
1.1 Name
1,2-Benzenedicarboxylicacid, 1-(1-methylethyl) ester
1.2 Synonyms

1,2-Benzenedicarboxylic acid, 1-(1-methylethyl) ester Phthalic acid 1-isopropyl ester Phthalic acid hydrogen 1-(1-methylethyl) ester Phthalic acid hydrogen 1-isopropyl ester

1.3 CAS No.
285138-82-1
1.4 CID
12999058
1.5 Molecular Formula
C18H16N2O6 (isomer)
1.6 Inchi
InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/i1D2,2D/hD
1.7 InChkey
NIXOWILDQLNWCW-JMLDNBOGSA-N
1.8 Canonical Smiles
C=CC(=O)O
1.9 Isomers Smiles
[2H]C(=C([2H])C(=O)O[2H])[2H]
2. Properties
2.1 Density
1.31
2.2 Melting Point
13 °C(lit.)
2.3 Boiling Point
402°Cat760mmHg
2.4 Refractive Index
n20/D 1.418(lit.)
2.5 Flash Point
96.1ºC
2.6 pKa
3.45±0.36(Predicted)
3. Use and Manufacturing
3.1 Definition
ChEBI: A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isopropanol. MONOISOPROPYLPHTHALATESupplier
3.2 Usage
Monoisopropyl Phthalate is shown to have anti-estrogenic activities at higher than 10-4 M. It can also be used for the preparation of SB-462795, a cathepsin K inhibitor.
4. Safety and Handling
4.1 Risk Statements
R10
4.2 Safety Statements
Hazard Codes CRisk Statements 10-34Safety Statements 26-36-45RIDADR UN 2218 8/PG 2 WGK Germany 3
4.3 Transport
UN 2218 8/PG 2
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin corrosion, Category 1A

Acute toxicity - Inhalation, Category 4

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

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H226 Flammable liquid and vapour

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled

H314 Causes severe skin burns and eye damage

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

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

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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

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

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

P273 Avoid release to the environment.

Response

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

P370+P378 In case of fire: Use ... to extinguish.

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/…if you feel unwell.

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

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

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

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/…

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

P391 Collect spillage.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:76.09g/mol
  • Molecular Formula:C18H16N2O6
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:76.046236350
  • Monoisotopic Mass:76.046236350
  • Complexity:55.9
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3
  • Heavy Atom Count:5
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:4
  • Covalently-Bonded Unit Count:1
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