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127264-14-6 structure

5-(2-Bromoethyl)-2,3-dihydrobenzofuran

Iupac Name:5-(2-bromoethyl)-2,3-dihydro-1-benzofuran
CAS No.:127264-14-6
EINECS(EC#): 603-191-4
Molecular Weight:227.101
Molecular Formula:C10H11BrO (isomer)
1. Names and Identifiers
1.1 Synonyms

2-(2,3-Dihydrobenzfuran-5-yl)bromoethane 2,3-dihydro-5-(2-bromoethyl)benzofuran 4CH-016898 5-(2 Bromoethyl)-2,3-dihyrobenzofuran 5-(2-aminoethylthiomethyl)furfuryldimethylamine 5-(2-bromethyl)-2,3-dihydrobenzofuran 5-(2-bromoethyl) dihydrobenzofuran 5-(2-bromoethyl)-2,3-dihydro-1-benzofuran 5-(2-bromoethyl)-2,3-dihydrobenzo[2,3-|a]furan 5-(2-bromoethyl)-2,3-dihydrobenzo[2,3-b ]furan 5-(2-bromoethyl)-2,3-dihydrobenzo-[2,3-b]furan 5-(2-bromoethyl)-2,3-dihydrobenzo[2,3-b]furan 5-(2-bromoethyl)-2,3-dihydrobenzo[b]furan 5-(2-BROMOETHYL)-2,3-DIHYDROBENZOFURAM 5-(2-bromo-ethyl)-2,3-dihydro-benzofuran 5-(2-bromoethyl)-2,3dihydrobenzofuran 5-(2-bromoethyl)-2,3-dihydrobenzofuran 5-(2-bromoethyl)-2,3-dihydrobenzofuran (Darifenacin) 5-(2-BROMOETHYL)-2,3-DIHYDROBENZOFURAN 97.0% 5-(2-BROMOETHYL)-2,3-DIHYDROBENZOFURAN,HPLC 98% 5-(2-bromoethyl)coumaran 5-bromoethyl-2,3-dihydrobenzofuran A805674 AB0017614 AB1004894 AC-1164 AJ-63132 AKOS005146233 AN-6907 AS-15732 B4066 BBL030678 BC003209 BC215397 benzofuran 5-(2-bromoethyl)-2 3-dihydro- benzofuran, 5-(2-bromoethyl)-2,3-dihydro- CB0123 CB-630 CJ-14244 CS-M0163 Darifenacin IMpurity B DB-008998 DTXSID10618599 EN300-91515 HE049024 HE104473 JRKZQRRYNCMSCB-UHFFFAOYSA-N JSP001718 mfcd06797641 MOLPORT-001-761-188 Q-200518 RP27697 RTC-010116 SBB054960 SC-00686 SCHEMBL1317917 ST2405991 STL373178 TC-010116 TL8006723 ZINC12953895

1.2 Inchi
InChI=1S/C10H11BrO/c11-5-3-8-1-2-10-9(7-8)4-6-12-10/h1-2,7H,3-6H2
1.3 InChkey
JRKZQRRYNCMSCB-UHFFFAOYSA-N
1.4 Canonical Smiles
C1COC2=C1C=C(C=C2)CCBr
2. 3D Conformer
3. Properties
3.1 Appearance
Off-White Powder
3.2 Density
1.459
3.3 Melting Point
65-67°C
3.4 Boiling Point
287.7°C 760mmHg
3.5 Vapour
0.00424mmHg at 25°C
3.6 Refractive Index
1.592
3.7 Flash Point
113.8°C
3.8 HS Code
2932999099
4. Safety and Handling
4.1 Hazard Codes
Xi
4.2 Risk Statements
22
4.3 Safety

?Hazard Codes:?IrritantXi

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

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

Response

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

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

P332+P313 If skin irritation occurs: Get medical advice/attention.

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.

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

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

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

8. Precursor and Product
9. Computational chemical data
  • Molecular Weight:227.101g/mol
  • Molecular Formula:C10H11BrO
  • Compound Is Canonicalized:True
  • Exact Mass:225.999
  • Monoisotopic Mass:225.999
  • Complexity:149
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:9.2A^2
  • Heavy Atom Count:12
  • 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: AAADccBwIAAAEAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAGgBAAAABTASgmAIwBoAABACA AiBCAAACCAAgIAAIiAAGCKgMJiKEMRqCOCCkwBEIqBeAwPAOIAACAAAIAABAAAQAABAAAAAAAAAA AA==
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