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CID 91889954 structure
CID 91889954 structure

CID 91889954

Iupac Name:4-methylbenzoic acid
CAS No.:99-94-5
Molecular Weight:136.14800
1. Names and Identifiers
1.1 Name
CID 91889954
1.2 Synonyms

2108140-22-1 6-(1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine HTS021485

1.3 CAS No.
99-94-5
1.4 CID
7470
1.5 Molecular Formula
C18H21CLN4O2 (isomer)
1.6 Inchi
InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
1.7 InChkey
LPNBBFKOUUSUDB-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=CC=C(C=C1)C(=O)O
1.9 Isomers Smiles
CC1=CC=C(C=C1)C(=O)O
2. 3D Conformer
3. Properties
3.1 Melting Point
179 °C
3.2 Refractive Index
1.5086 (20ºC)
4. Safety and Handling
4.1 Risk Statements
R22
4.2 Safety Statements
S22-S24/25
4.3 PackingGroup
Z01
4.4 Transport
无资料?
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:136.14800g/mol
  • Molecular Formula:C18H21CLN4O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.3
  • Exact Mass:136.052
  • Monoisotopic Mass:136.052
  • Complexity:123
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:10
  • 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: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACAmAAyCIAAAgCI AiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyDCOQAAAAAAAAACAAAAAAAAAAAAAAAAA AA==
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