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3-Bromothiophene

HCID 13383
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Basic information

CAS
872-31-1
Standard SMILES
Brc1ccsc1
InChIKey
XCMISAPCWHTVNG-UHFFFAOYSA-N
Molecular formula
C4H3BrS
Average molar mass
163.04 g/mol
Monoisotopic mass
161.9138832

Names & identifiers

Preferred name
3-Bromothiophene
IUPAC
3-bromothiophene
English name
3-Bromothiophene
Molecular formula
C4H3BrS
Molecular weight
163.04

Names & synonyms

3-BROMOTHIOPHENEThiophene, 3-bromo-3-Thienyl bromide3-Bromothiofuranbeta-Bromothiophene.beta.-BromothiopheneEINECS 212-821-3NSC 96612G818Z74YV0NSC-96612UNII-G818Z74YV0DTXSID2022129
Show more names
S0501DK9383-Bromthiophenβ-bromothiophene3-bromo-thiophenb-BromothiopheneBROMOTHIOPHENE(3-)
RefChem:93270DTXCID602129212-821-3InChI=1/C4H3BrS/c5-4-1-2-6-3-4/h1-3XCMISAPCWHTVNG-UHFFFAOYSA-N872-31-13-BROMO THIOPHENE3-bromo-thiophene

Database identifiers

CAS
872-31-1
PubChem CID
13383
DTXSID
DTXSID2022129
UNII
G818Z74YV0
EC Number
212-821-3
Nikkaji
J25.465G

Properties

Computed structural properties

XLogP
2.6
Topological polar surface area
28.2 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
0
Heavy atoms
6
Formal charge
0
Complexity
46.8

Experimental & physicochemical properties

SpringerMaterials PropertiesCoriolis coupling
LogP2.59

Physicochemical properties

Melting point
-10 °C · <-10°C
Boiling point
150 °C · 150 °C (lit.)
Density
1.74 g/mL · 1.74 g/mL at 25 °C (lit.)
refractive index
20 · n20/D 1.591(lit.)
Flash point
140 °F · 140 °F
storage temp.
2 · Keep in dark place,Sealed in dry,2-8°C
solubility
Chloroform (Slightly), Methanol (Slightly)
form
Liquid
Specific Gravity
1.74 · 1.740
color
Clear colorless to slightly yellow
Water Solubility
IMMISCIBLE
Sensitive

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Danger

H226 (95.7%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 92 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information3-Bromothiophene: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 3 (95.7%)

Safety data

F
8
PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
tsca
TSCA listed
ridadr
UN 2929 6.1/PG 2
hs_code
29349990
risk_code
10-25-41-51/53-36/37/38-23/24/25-20/21/22-43-36/37
Signal word
Danger
Symbol(GHS)
GHS02,GHS06,GHS09
hazard_code
T,Xi,N,Xn
hazard_note
Irritant

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationThiophene, 3-bromo-: ACTIVE
Applications · 2 items

Uses3-Bromothiophene can be used as a reactant to synthesize:3,3-Bithiophene via borylation followed by Suzuki coupling.3-Alkylthiophenes by NiDPPP++ catalyzed cross-coupling with Grignard reagents.3-Lithiothiophene by treating with n-butyllithium in hexane.Derivatives of thienylenic α, ωdiformylαoligothiophenes.N-(2-(3-bromothiophen-2-yl)phenyl)methanesulfonamides by coupling at the 2-position with N-arylmethanesulfonamides, mediated by iodobenzene diacetate (178721).

Uses3-Bromothiophene is used in the preparation of derivatives such as thienylenic alpha, μ-diformyl-alpha-oligothiophenes and 3-lithiothiophene. It is also used in the synthesis of 3-lithiothiophene by reacting with n-butyllithium.

Preparation methods · 1 item

PreparationPreparation of 3-bromothiophene using 2,5-dibromothiophene2,5-Dibromothiophene (121g, 0.5 moles), tris (3,6-dioxaheptyl) amine (1.0g, 0.003 mole), thiophene (500 cm3) and sodium amide (58.5g, 1.5 mole) were successively charged to a flask which had previously been purged with nitrogen. The reaction mixture was stirred and heated under nitrogen at 50-60°C for 6 hours. The product, after work up as described in Example 3, was found to contain 138.5g 3-bromothiophene and 2.6g 2-bromothiophene. The yield of 3-bromothiophene was 85% and the monobromothiophenes were in the ratio of 2 parts 2-bromothiophene to 98 parts 3-bromothiophene.

Upstream & downstream products

Upstream raw materials

2,3,5-Tribromothiophene2,5-Dibromothiophene

Related reactions

232 records
New reaction record
HRID 2806 reaction equation
HRID 2806As reactantuspto-grants-1998_03
HRID 2809 reaction equation
HRID 2809As reactantuspto-grants-1998_03
HRID 2810 reaction equation
HRID 2810As reactantuspto-grants-1998_03
HRID 2813 reaction equation
HRID 2813As reactantuspto-grants-1998_03
HRID 2815 reaction equation
HRID 2815As reactantuspto-grants-1998_03
HRID 2824 reaction equation
HRID 2824As reactantuspto-grants-1998_03
HRID 3073 reaction equation
HRID 3073As reactantuspto-grants-1998_03
HRID 23450 reaction equation
HRID 23450As reactantuspto-grants-2005_02
Page 1 of 29

Compound notes

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Light Sensitive/Stench
BRN
105338 · 105338
InChI
1S/C4H3BrS/c5-4-1-2-6-3-4/h1-3H
InChIKey
XCMISAPCWHTVNG-UHFFFAOYSA-N
SMILES
Brc1ccsc1
CAS DataBase Reference
872 · 872-31-1(CAS DataBase Reference)
FDA UNII
818 Z74YV0 · G818Z74YV0
NIST Chemistry Reference
3 · Thiophene, 3-bromo-(872-31-1)
EPA Substance Registry System
3 · 3-Bromothiophene (872-31-1)
UNSPSC Code
12352100 · 12352100
NACRES
22 · NA.22
Symbol(GHS)
2 · GHS02,GHS06,GHS09
Signal word
Danger
Hazard statements
226 · H226-H301-H310+H330-H317-H319-H335-H411
Precautionary statements
210 · P210-P273-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
target organs
Respiratory system
PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes
T,Xi,N,Xn
Risk Statements
10 · 10-25-41-51/53-36/37/38-23/24/25-20/21/22-43-36/37
Safety Statements
26 · 26-36/37/39-45-61-38-28A-16-24/25-23-36-36/37-24/35
RIDADR
2929 · UN 2929 6.1/PG 2
WGK Germany
3 · 3
F
8 · 8
Hazard Note
Irritant
TSCA
TSCA listed
HazardClass
6.1 · 6.1
PackingGroup
II
HS Code
29349990 · 29349990
Storage Class
3 · 3 - Flammable liquids
Hazard Classifications
1 InhalationAcute · Acute Tox. 1 InhalationAcute Tox. 2 DermalAcute Tox. 3 OralAquatic Chronic 2Eye Irrit. 2Flam. Liq. 3Skin Sens. 1STOT SE 3
Limited Quantities
100 ml · 100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities
Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
safety_code
26-36/37/39-45-61-38-28A-16-24/25-23-36-36/37-24/35
hazard_class
6.1
Storage Class
3 - Flammable liquids
packing_group
II
target organs
Respiratory system
Hazard statements
H226-H301-H310+H330-H317-H319-H335-H411
Limited Quantities
100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities
Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications
Acute Tox. 1 InhalationAcute Tox. 2 DermalAcute Tox. 3 OralAquatic Chronic 2Eye Irrit. 2Flam. Liq. 3Skin Sens. 1STOT SE 3
Precautionary statements
P210-P273-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338

Downstream products

3-CyanomethylthiopheneThiophene-3-ethanol3-DodecylthiopheneMethyl 3-thiophenecarboxylate1-(5-Nitro-3-thienyl)ethan-1-one3-Thiopheneacetic acid3-Bromomethylthiophene3-Thiopheneboronic acid6-(Thiophen-3-yl)pyridine-2-carbaldehyde3-Bromothiophene-2-carbaldehyde3-Bromothiophene-2-carbonyl chloride3-ThienylmethanolThiophen-3-yl-acetyl chloride3-ThienylmethylamineMethyl 3-bromothiophene-2-carboxylate3-Bromothiophene-2-carboxamide3-Bromothiophene-2-carboxylic acidEthyl thiophene-3-carboxylate2,3-Dibromothiophene2-Acetyl-3-bromothiophene