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b-D-Glucopyranuronic acid, 1-[(aR)-2-(4-chlorophenyl)-a-methyl-5-benzoxazoleacetate] structure
b-D-Glucopyranuronic acid, 1-[(aR)-2-(4-chlorophenyl)-a-methyl-5-benzoxazoleacetate] structure

b-D-Glucopyranuronic acid, 1-[(aR)-2-(4-chlorophenyl)-a-methyl-5-benzoxazoleacetate]

CAS No.:120202-66-6
Molecular Weight:419.9
1. Names and Identifiers
1.1 Name
b-D-Glucopyranuronic acid, 1-[(aR)-2-(4-chlorophenyl)-a-methyl-5-benzoxazoleacetate]
1.2 Synonyms

(R)-Benoxaprofen glucuronide 112924-40-0 b-D-Glucopyranuronic acid,1-[2-(4-chlorophenyl)-a-methyl-5-benzoxazoleacetate], (R)- beta-D-Glucopyranuronic acid, 1-(2-(4-chlorophenyl)-alpha-methyl-5-benzoxazoleacetate), (R)-

1.3 CAS No.
120202-66-6
1.4 CID
115366
1.5 Molecular Formula
C28H38O4 (isomer)
1.6 Inchi
InChI=1/C15H14ClNO2S.H2O4S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13;1-5(2,3)4/h1-4,6,8,14H,5,7,9H2,(H,18,19);(H2,1,2,3,4)/t14-;/m0./s1
1.7 InChkey
FDEODCTUSIWGLK-RSAXXLAASA-N
1.8 Canonical Smiles
COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3.OS(=O)(=O)O
1.9 Isomers Smiles
COC(=O)[C@H](C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3.OS(=O)(=O)O
2. 3D Conformer
3. Properties
3.1 Density
1.07
3.2 Melting Point
174-176°C
3.3 Boiling Point
101.1ºC at 760 mmHg
4. Safety and Handling
4.1 Safety Statements
22-24/25
4.2 HazardClass
8
4.2 PackingGroup
II
4.3 Transport
1759
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin corrosion, Category 1B

Specific target organ toxicity \u2013 single exposure, Category 3

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H314 Causes severe skin burns and eye damage

H335 May cause respiratory irritation

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

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

P264 Wash ... thoroughly after handling.

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

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

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

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

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/\u2026

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

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

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

P391 Collect spillage.

Storage

P405 Store locked up.

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

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:419.9g/mol
  • Molecular Formula:C28H38O4
  • Exact Mass:419.026406
  • Monoisotopic Mass:419.026406
  • Complexity:463
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:141
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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