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6H-1,3-Oxazin-6-one, 4,5-dihydro-2,4-diphenyl- structure
6H-1,3-Oxazin-6-one, 4,5-dihydro-2,4-diphenyl- structure

6H-1,3-Oxazin-6-one, 4,5-dihydro-2,4-diphenyl-

Iupac Name:5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CAS No.:4065-45-6
Molecular Weight:308.31
1. Names and Identifiers
1.1 Name
6H-1,3-Oxazin-6-one, 4,5-dihydro-2,4-diphenyl-
1.2 CAS No.
4065-45-6
1.3 CID
19988
1.4 Molecular Formula
C10H16BrNO2 (isomer)
1.5 Inchi
InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)
1.6 InChkey
CXVGEDCSTKKODG-UHFFFAOYSA-N
1.7 Canonical Smiles
COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)O
1.8 Isomers Smiles
COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)O
2. Properties
3.1 Melting point
170 °C
3.1 Boiling point
°Cat760mmHg
3.1 Refractive index
1.5300 (estimate)
3.1 Precise Quality
308.03500
3.1 PSA
109.28000
3.1 logP
2.95930
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
36/37/38
4.1 Safety Statements
26-36-37/39-36/37/39-27
4.1 Hazard Declaration
H315-H319-H335
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P261-P305 + P351 + P338
4.1 WGK Germany
1
4.1 RTECS
DB5044300
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P273 Avoid release to the environment.

Response

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.

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

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:308.31g/mol
  • Molecular Formula:C10H16BrNO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.2
  • Exact Mass:308.03545927
  • Monoisotopic Mass:308.03545927
  • Complexity:462
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:109
  • Heavy Atom Count:21
  • 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
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