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Home> Hot Product Listed B   > Benzoic acid, 4-chloro-, 4-formylphenyl ester
521-11-9 structure

Benzoic acid, 4-chloro-, 4-formylphenyl ester

CAS No.:521-11-9
Molecular Weight:304.46688
Molecular Formula:C17H28N4O2 (isomer)
Names and Identifiers
Synonyms

(4-methanoylphenyl) 4-chlorobenzoate 4-chlorobenzoic acid (4-formylphenyl) ester 4-FORMYLPHENYL 4-CHLOROBENZOATE A1113/0052300 ZINC00062186

Inchi
InChI=1/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h13,15-17,22H,4-12H2,1-3H3/t13-,15+,16-,17-,18-,19-,20-/m0/s1
InChkey
WYZDXEKUWRCKOB-PPHAMSMSSA-N
Canonical Smiles
CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4(C)O)C
Isomers Smiles
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C
Properties
Melting Point
189 - 196 C
Refractive Index
1.528
Safety and Handling
Risk Statements
R40
Safety Statements
S22;S36
Transport
HAZARD
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Carcinogenicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H351 Suspected of causing cancer

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:304.46688g/mol
  • Molecular Formula:C17H28N4O2
  • XLogP3-AA:3.8
  • Exact Mass:304.24023
  • Monoisotopic Mass:304.24023
  • Complexity:500
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:7
  • 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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