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4-(3-cyanopropanesulfonyl)benzoic acid structure
4-(3-cyanopropanesulfonyl)benzoic acid structure

4-(3-cyanopropanesulfonyl)benzoic acid

Iupac Name:(2R,3R)-2,3-dibenzoyloxybutanedioate
CAS No.:62708-56-9
Molecular Weight:356.286
1. Names and Identifiers
1.1 Name
4-(3-cyanopropanesulfonyl)benzoic acid
1.2 Synonyms

Benzoic acid, 4-[(3-cyanopropyl)sulfonyl]-

1.3 CAS No.
62708-56-9
1.4 CID
1549145
1.5 Molecular Formula
C10H11BrFN (isomer)
1.6 Inchi
InChI=1S/C18H14O8/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h1-10,13-14H,(H,19,20)(H,21,22)/p-2/t13-,14-/m1/s1
1.7 InChkey
YONLFQNRGZXBBF-ZIAGYGMSSA-L
1.8 Canonical Smiles
C1=CC=C(C=C1)C(=O)OC(C(C(=O)[O-])OC(=O)C2=CC=CC=C2)C(=O)[O-]
1.9 Isomers Smiles
C1=CC=C(C=C1)C(=O)O[C@H]([C@H](C(=O)[O-])OC(=O)C2=CC=CC=C2)C(=O)[O-]
2. Properties
3.1 Melting point
88-90℃
3.1 Boiling point
570.3±60.0 °C(Predicted)
3.1 Refractive index
-108.5 ° (C=1, EtOH)
3.1 Precise Quality
376.07900
3.1 PSA
136.43000
3.1 logP
1.54250
3.1 pKa
3.48±0.10(Predicted)
3. Safety and Handling
4.1 Risk Statements
R36
4.1 Safety Statements
S26;S37/39
4.1 WGK Germany
3
4.1 RTECS
WW8070000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

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

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:356.286g/mol
  • Molecular Formula:C10H11BrFN
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.9
  • Exact Mass:356.05321734
  • Monoisotopic Mass:356.05321734
  • Complexity:472
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:133
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:2
  • 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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