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Home> Hot Product Listed 2   > 2-(BROMOMETHYL)-5-METHYL-1-BENZOTHIOPHENE
2172-33-0 structure

2-(BROMOMETHYL)-5-METHYL-1-BENZOTHIOPHENE

CAS No.:2172-33-0
Molecular Weight:646.60200
Molecular Formula:C11H11BRO3 (isomer)
Names and Identifiers
Synonyms

2- -5-methyl-1-benzothiophene 2-bromomethyl-5-methylbenzo[b]thiophene AK388142 AKOS027379334 DB-015477 DTXSID00383426 fch1322081 FT-0738344 HE051699 mfcd06200890 OR14015 SCHEMBL3463194 ZINC15020919 zx-at011180

Inchi
InChI=1S/C42H18N2O6/c45-37-21-5-1-3-7-23(21)39(47)29-25(37)13-9-17-19-11-15-27-31(35(19)43-33(17)29)41(49)28-16-12-20-18-10-14-26-30(34(18)44-36(20)32(28)42(27)50)40(48)24-8-4-2-6-22(24)38(26)46/h1-16,43-44H
InChkey
CVWSULASWLZVCH-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)C5=C(N4)C6=C(C=C5)C(=O)C7=C(C6=O)C=CC8=C7NC9=C8C=CC1=C9C(=O)C2=CC=CC=C2C1=O
Properties
Boiling Point
306.234°C at 760 mmHg
Refractive Index
1.911
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 0_10 view >
Registered companies:
Registrant / Supplier details Latest dossier received
CHT Austria R. Beitlich GmbH 2017
DyStar Colours Distribution GmbH 2017
Huntsman Textile Effects (Germany) GmbH 2015
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Eye irritation, Category 2

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)

H317 May cause an allergic skin reaction

H319 Causes serious eye irritation

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

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

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

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

P264 Wash ... thoroughly after handling.

P273 Avoid release to the environment.

Response

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

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

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

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

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:646.60200g/mol
  • Molecular Formula:C11H11BRO3
  • Compound Is Canonicalized:True
  • Exact Mass:646.116
  • Monoisotopic Mass:646.116
  • Complexity:1460
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:134A^2
  • Heavy Atom Count:50
  • Defined Atom Stereocenter Count:0
  • 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: AAADceB/OAAAAAAAAAAAAAAAAAAAAWLAAAAwYMGDAAAAAFjB/gAAHgAQAAAADAyBngAwwPLJkACo A6RyRACCgCAlACAImSEgRNgIIPrAlZGEIYhggADIyccdiMCOwAACQAASAACAAASAACQAAAAAAAAA AA==
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