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Home> Hot Product Listed 4   > 4-BROMO-3-FLUORO-4'-METHOXYBENZOPHENONE
135062-02-1 structure

4-BROMO-3-FLUORO-4'-METHOXYBENZOPHENONE

Iupac Name:2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid
CAS No.:135062-02-1
Molecular Weight:452.58600
Molecular Formula:C8H7F3O (isomer)
Names and Identifiers
Synonyms

4-bromo-3'-fluoro-4'-methoxybenzophenone aba-1010231 AK177441 DTXSID70373672 GHUMLKAJACJMCH-UHFFFAOYSA-N OR008037 OR139433 PC2419 SCHEMBL3468365 ZINC4241756 zx-ah061751 zx-ap005332

Inchi
InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1
InChkey
FAEKWTJYAYMJKF-QHCPKHFHSA-N
Canonical Smiles
CCOC1=C(C=CC(=C1)CC(=O)NC(CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O
Isomers Smiles
CCOC1=C(C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O
Properties
Density
0.965
Melting Point
129-130.2°C
Boiling Point
532.3°C at 760 mmHg
Vapour
5E-19mmHg at 25°C
Refractive Index
1.567
Alpha
D20 +6.97° (c = 0.975 in methanol); D20 +7.45° (c = 1.06 in methanol)
HS Code
2933399090
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

Reproductive toxicity, Additional category for effects on or via lactation

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)

H361 Suspected of damaging fertility or the unborn child

H362 May cause harm to breast-fed children

H412 Harmful to aquatic life with long lasting effects

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.

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

P263 Avoid contact during pregnancy and while nursing.

P264 Wash ... thoroughly after handling.

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

P273 Avoid release to the environment.

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:452.58600g/mol
  • Molecular Formula:C8H7F3O
  • Compound Is Canonicalized:True
  • Exact Mass:452.268
  • Monoisotopic Mass:452.268
  • Complexity:619
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:78.9A^2
  • Heavy Atom Count:33
  • 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:1
  • CACTVS Substructure Key Fingerprint: AAADcfB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAQCAAADSzhmAYyzoPABgCI AiXSWACCCAAlIgAIiIEObMgMJzbE9ZuGeWjl9hHI+YeY3PLOQAABAAAKAACAAAIAABQAAAAAAAAA AA==
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