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Cyclopropa[12,13]-24,27-dinoroleana-4(23),14-dien-28-oicacid, 3',12-dihydro-2,3-dihydroxy-, (2a,3a,12b,13S)- (9CI) structure
Cyclopropa[12,13]-24,27-dinoroleana-4(23),14-dien-28-oicacid, 3',12-dihydro-2,3-dihydroxy-, (2a,3a,12b,13S)- (9CI) structure

Cyclopropa[12,13]-24,27-dinoroleana-4(23),14-dien-28-oicacid, 3',12-dihydro-2,3-dihydroxy-, (2a,3a,12b,13S)- (9CI)

Iupac Name:2-benzofuran-1,3-dione
CAS No.:85-44-9
Molecular Weight:148.117
1. Names and Identifiers
1.1 Name
Cyclopropa[12,13]-24,27-dinoroleana-4(23),14-dien-28-oicacid, 3',12-dihydro-2,3-dihydroxy-, (2a,3a,12b,13S)- (9CI)
1.2 Synonyms

12,27-Cyclo-D-friedo-24-noroleana-4(23),14-dien-28-oicacid, 2,3-dihydroxy-, (2a,3a,12b)- Przewanoic acid B

1.3 CAS No.
85-44-9
1.4 CID
6811
1.5 EINECS(EC#)
262-117-5
1.6 Molecular Formula
C23H38N7O18P3S (isomer)
1.7 Inchi
InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H
1.8 InChkey
LGRFSURHDFAFJT-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC=C2C(=C1)C(=O)OC2=O
1.10 Isomers Smiles
C1=CC=C2C(=C1)C(=O)OC2=O
2. 3D Conformer
3. Properties
3.1 Density
1.07
3.2 Melting Point
129-132℃
3.3 Vapour
0.0002 mm Hg at 68 ° F ; 0.001 mm Hg at 86° F (NTP, 1992)
3.4 Refractive Index
1.646
3.5 Flash Point
212°C
4. Safety and Handling
4.1 Risk Statements
R22;R37/38;R41;R42/43
4.2 Safety Statements
S22;S24/25;S26;S37/39;S46
4.3 HazardClass
8
4.3 PackingGroup
III
4.4 Transport
2214
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Serious eye damage, Category 1

Skin sensitization, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

Respiratory sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H318 Causes serious eye damage

H317 May cause an allergic skin reaction

H335 May cause respiratory irritation

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

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.

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

P272 Contaminated work clothing should not be allowed out of the workplace.

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

P284 [In case of inadequate ventilation] wear respiratory protection.

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.

P310 Immediately call a POISON CENTER/doctor/\u2026

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

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:148.117g/mol
  • Molecular Formula:C23H38N7O18P3S
  • Compound Is Canonicalized:True
  • Exact Mass:148.016
  • Monoisotopic Mass:148.016
  • Complexity:187
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:43.4A^2
  • 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
  • CACTVS Substructure Key Fingerprint: AAADcYBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAGgAAAAAADACAmAAwCIAABACI AiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYeLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAA AA==
8. Question & Answer
  • Phthalic anhydride is the organic compound with the formula C6H4(CO)2O. It is the anhydride of phthalic acid. Phthalic anhydride is a principal commercial form of phthalic acid. It was the first anhydride of a dicarboxylic acid to be used commercially. This white solid is an important industrial ch...
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