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Home> Hot Product Listed B   > Bicyclo[4.1.0]hepta-2,4-diene-7-carboxylic acid, 7-methyl-, (1alpha,6alpha,7alpha)- (9CI)
14484-47-0 structure

Bicyclo[4.1.0]hepta-2,4-diene-7-carboxylic acid, 7-methyl-, (1alpha,6alpha,7alpha)- (9CI)

CAS No.:14484-47-0
Molecular Weight:441.52
Molecular Formula:C11H16BRNO2 (isomer)
Names and Identifiers
Synonyms

(1r,6s,7r)-7-methylbicyclo[4.1.0]hepta-2,4-diene-7-carboxylic acid

Inchi
InChI=1S/C23H29NO4/c1-12(25)23-19(28-13(2)24-23)10-17-16-6-5-14-9-15(26)7-8-21(14,3)20(16)18(27)11-22(17,23)4/h7-9,16-20,27H,5-6,10-11H2,1-4H3/t16-,17-,18-,19+,20+,21-,22-,23+/m0/s1
InChkey
WQUXBQVUVGNOKK-AAZVSSJSSA-N
Canonical Smiles
CC1=NC2(C(O1)CC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)C(=O)C
Properties
Density
0.945
Melting Point
255-256.5°C
Vapour
4.13E-14mmHg at 25°C
Refractive Index
1.675
Alpha
D +62.3° (c = 0.5 in chloroform)
Safety and Handling
Safety Statements
24/25
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1A

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H360 May damage fertility or the unborn child

H373 May cause damage to organs through prolonged or repeated exposure

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.

Response

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

P314 Get medical advice/attention if you feel unwell.

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:441.52g/mol
  • Molecular Formula:C11H16BRNO2
  • Compound Is Canonicalized:True
  • Exact Mass:383.21
  • Monoisotopic Mass:383.21
  • Complexity:872
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:76A^2
  • Heavy Atom Count:28
  • Defined Atom Stereocenter Count:8
  • 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: AAADceB6OAAAAAAAAAAAAAAAAAAAAYIAAAAwYIAAAAAQAGDAAAAAHgAACAAAD5yhgAICAAIABgCo AqByBAAAAAAgAAAICAGQAEgCEBYAgQADQAAEoAAIAYO4/P3PgAAAAAAAAADAAAYAADAAAaAADQgA AA==
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