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3-Bromothiophene(CAS No. 872-31-1)

3-Bromothiophene C4H3BrS (cas 872-31-1) Molecular Structure

872-31-1 Structure

Identification and Related Records

【Name】
3-Bromothiophene
【Iupac name】
3-bromothiophene
【CAS Registry number】
872-31-1
【Synonyms】
3-Thienyl bromide
【EINECS(EC#)】
212-821-3
【Molecular Formula】
C4H3BrS (Products with the same molecular formula)
【Molecular Weight】
163.03
【Inchi】
InChI=1/C4H3BrS/c5-4-1-2-6-3-4/h1-3H
【InChIKey】
XCMISAPCWHTVNG-UHFFFAOYSA-N
【Canonical SMILES】
C1=CSC=C1Br
【MOL File】
872-31-1.mol

Chemical and Physical Properties

【Appearance】
clear to pale yellow liquid
【Density】
1.74g/mL
【Melting Point】
-10℃
【Boiling Point】
150-158℃
【Refractive Index】
1.5905-1.5925
【Flash Point】
56℃
【Water】
Immiscible
【Solubilities】
Immiscible in water.
【Stability】
Stable under normal temperatures and pressures.
【HS Code】
29349990
【Storage temp】
0-6°C
【Computed Properties】
Molecular Weight:163.03562 [g/mol]
Molecular Formula:C4H3BrS
XLogP3:2.6
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:0
Exact Mass:161.913883
MonoIsotopic Mass:161.913883
Topological Polar Surface Area:28.2
Heavy Atom Count:6
Formal Charge:0
Complexity:46.8
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
N:Dangerous for the environment
【Risk Statements】
R10;R23/24/25;R36/37/38;R51/53
【Safety Statements 】
16;26;28;36/37/39;38;45;61
【HazardClass】
6.1
【Hazard Note】

Irritant

【Safety】

Safety Information about 3-Bromothiophene (CAS NO.872-31-1):
Hazard Codes:ToxicT,IrritantXi,Dangerous for the environmentN,HarmfulXn
Risk Statements: 10-25-41-51/53-36/37/38-23/24/25-20/21/22
R10:Flammable.
R25 :Toxic if swallowed.
R41:Risk of serious damage to the eyes.
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
R36/37/38:Irritating to eyes, respiratory system and skin.
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 26;36/37/39;45;61;38;28A;16;24/25;23;36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.
S38:In case of insufficient ventilation, wear suitable respiratory equipment.
S28:After contact with skin, wash immediately with plenty of soap-suds.
S16:Keep away from sources of ignition.
S24/25:Avoid contact with skin and eyes.
S23:Do not breathe vapour.
S36:Wear suitable protective clothing.
RIDADR: UN 2929 6.1/PG 2

【PackingGroup 】
II
【Sensitive】
Light Sensitive/Stench.
【Transport】
UN 1993
【Specification】

3-Bromothiophene, with CAS number of 872-31-1, can be called beta-Bromothiophene ; Thiophene, 3-bromo- ; 3-Thienyl bromide ; 3-Bromothiophene Anhydrous ; 3-bromo thiophene . It is a clear colourless to slightly yellow liquid. 3-Bromothiophene (CAS NO.872-31-1) is mainly used for synthetic drug and polymer materials.

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