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Home> Hot Product Listed 2   > 2-bromo-3-(4-hydroxybutyl)thiophene
94790-37-1 structure

2-bromo-3-(4-hydroxybutyl)thiophene

Iupac Name:[benzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium;hexafluorophosphate
CAS No.:94790-37-1
Molecular Weight:379.247
Molecular Formula:C12H16CLNO2 (isomer)
Names and Identifiers
Synonyms

3-thiophenebutanol, 2-bromo-

Inchi
InChI=1S/C11H16N5O.F6P/c1-14(2)11(15(3)4)17-16-10-8-6-5-7-9(10)12-13-16;1-7(2,3,4,5)6/h5-8H,1-4H3;/q+1;-1
InChkey
UQYZFNUUOSSNKT-UHFFFAOYSA-N
Canonical Smiles
CN(C)C(=[N+](C)C)ON1C2=CC=CC=C2N=N1.F[P-](F)(F)(F)(F)F
Isomers Smiles
CC1/C=C\C=C/C=C/C=C/C=C/C=C/C=C/C(CC2C(C(CC(O2)(CC(CC(CC(CC(CC(=O)CC(CC
(=O)OC1C(C)CCC(CC(=O)C3=CC=C(C=C3)N)O)O)O)O)O)O)O)O)C(=O)O)OC4C(C(C(C
(O4)C)O)N)O
Properties
Melting Point
200℃
Safety and Handling
Risk Statements
R20/21/22;R36/37/38
Safety Statements
S26;S36/37/39
Transport
HAZARD
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H317 May cause an allergic skin reaction

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

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

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

Response

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

Computational chemical data
  • Molecular Weight:379.247g/mol
  • Molecular Formula:C12H16CLNO2
  • Compound Is Canonicalized:True
  • Exact Mass:379.1
  • Monoisotopic Mass:379.1
  • Complexity:350
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:46.2A^2
  • Heavy Atom Count:24
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADceBzocIAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAMAAgACAiBFgQzwLMQAACi ASRiZACCBAUgEgA5mCA4dJgIYKKAkZGAIABggAAIyAcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAA AA==
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