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Home> Hot Product Listed T   > T6719646
51333-22-3 structure

T6719646

CAS No.:51333-22-3
Molecular Weight:430.53400
Molecular Formula:C11H11BRN2O2S (isomer)
Names and Identifiers
Synonyms

4-difluoromethanesulfonyl-n-[(1-methyl-1h-imidazol-2-yl)(phenyl)methyl]aniline 4-difluoromethanesulfonyl-n-[(1-methylimidazol-2-yl)(phenyl)methyl]aniline AKOS008138808 MCULE-4334840824 MOLPORT-009-068-086 Z643050970

Inchi
InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1
InChkey
VOVIALXJUBGFJZ-KWVAZRHASA-N
Canonical Smiles
CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C
Isomers Smiles
CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3
([C@@]2(O1)C(=O)CO)C)O)C
Properties
Melting Point
221-232ºC (dec.)
Refractive Index
1.592
HS Code
29372900
Safety and Handling
Risk Statements
R40
Safety Statements
S22-S36
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 51333-22-3 EC: T6719646 ·ECHA C&L Inventory for CAS: CAS: 51333-22-3 EC: T6719646
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Dermal, Category 4

Skin sensitization, Category 1

Acute toxicity - Inhalation, Category 4

Respiratory sensitization, Category 1

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H312 Harmful in contact with skin

H317 May cause an allergic skin reaction

H332 Harmful if inhaled

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P271 Use only outdoors or in a well-ventilated area.

P284 [In case of inadequate ventilation] wear respiratory protection.

P201 Obtain special instructions before use.

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

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...

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:430.53400g/mol
  • Molecular Formula:C11H11BRN2O2S
  • Compound Is Canonicalized:True
  • Exact Mass:430.236
  • Monoisotopic Mass:430.236
  • Complexity:862
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:93.1A^2
  • Heavy Atom Count:31
  • Defined Atom Stereocenter Count:8
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB4OAAAAAAAAAAAAAAAAAAAAaIAAAAwYIAAAAASAGDAAAAAGgAACAAAD1SwgAMCCAAABgCI AqBSAAIAAAAgAAAICAFAAEgREBYAAQQiQAAFoAAOAYPI7PzPgAAAAAAAAADAAAYAADAAAYAADCAA AA==
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Recommended Suppliers
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  • Fax:86-311-66561638
  • Tel:86-571-85829152
  • Fax:86-571-85829153
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  • Fax:86-571-86821328
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