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Home> Hot Product Listed 4   > 4-(N-Formyl-N-methyl)aminobenzoyl chloride
77-52-1 structure

4-(N-Formyl-N-methyl)aminobenzoyl chloride

CAS No.:77-52-1
Molecular Weight:456.70032
Molecular Formula:C8H10CLN3O (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O
Isomers Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5
(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
Properties
Melting Point
283-285℃
Alpha
59 o (C=0.3, PYRIDINE)
HS Code
29181990
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S24/25
Transport
OTH
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:456.70032g/mol
  • Molecular Formula:C8H10CLN3O
  • Exact Mass:456.360345
  • Monoisotopic Mass:456.360345
  • Complexity:874
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:57.5
  • Heavy Atom Count:33
  • Defined Atom Stereocenter Count:10
  • 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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