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Home> Hot Product Listed B   > BQNXBSYSQXSXPT-UHFFFAOYSA-N
4759-48-2 structure

BQNXBSYSQXSXPT-UHFFFAOYSA-N

Iupac Name:(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
CAS No.:4759-48-2
Molecular Weight:300.442
Molecular Formula:C16H14FNO2 (isomer)
Names and Identifiers
Synonyms

2-((2,6-dichlorobenzyl)thio)-5-(pyrazin-2-yl)-1,3,4-thiadiazole 2-[5-[[(2,6-dichlorophenyl)methyl]thio]-1,3,4-thiadiazol-2-yl]pyrazine 2-{[(2,6-dichlorophenyl)methyl]sulfanyl}-5-(pyrazin-2-yl)-1,3,4-thiadiazole 5-[(2,6-dichlorophenyl)methylthio]-2-(pyrazin-2-yl)-1,3,4-thiadiazole AC1Q3K5U AKOS025312144 AOB5411 AS-16891 CS-5095 glyt2-in-1 HY-18723 MCULE-6775946109 MOLPORT-001-841-216 SCHEMBL6490578 SPB07298 yoda 1 yoda1 ZINC603862

Inchi
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-
InChkey
SHGAZHPCJJPHSC-XFYACQKRSA-N
Canonical Smiles
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
Isomers Smiles
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C\C(=O)O)/C)/C
Properties
Melting Point
174-177℃
Safety and Handling
Risk Statements
R36/37/38;R61
Safety Statements
S26;S37/39;S45;S53
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 4759-48-2 EC: BQNXBSYSQXSXPT-UHFFFAOYSA-N ·ECHA C&L Inventory for CAS: CAS: 4759-48-2 EC: BQNXBSYSQXSXPT-UHFFFAOYSA-N
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H360 May damage fertility or the unborn child

H400 Very toxic to aquatic life

H410 Very toxic 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.

P273 Avoid release to the environment.

Response

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

P391 Collect spillage.

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:300.442g/mol
  • Molecular Formula:C16H14FNO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:6.3
  • Exact Mass:300.209
  • Monoisotopic Mass:300.209
  • Complexity:567
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:4
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADgCAgAACCAAAAgCI AiDSCAAAAAAgAAAICAAAAEgIBAIAAQAAEAAAgAAIkQMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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Recommended Suppliers
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  • Tel:86-27-13407111142
  • Fax:86-27-13407111142
  • Tel:86-371-86658258
  • Fax:86-371-86658258
  • Tel:86-571-85829152
  • Fax:86-571-85829153
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-188-74586545
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