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4-Bromo-2-cyanothiophene

4-Bromo-2-cyanothiophene structure

CAS No:
18791-99-6
Formula:
C5H2BrNS
Chemical Name:
4-Bromo-2-cyanothiophene
Synonyms:
2-Thiophenecarbonitrile,4-bromo-;4-Bromo-2-thiophenecarbonitrile;4-Bromo-2-cyanothiophene;2-Cyano-4-bromothiophene;3-Bromo-5-cyanothiophene
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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4-Bromo-2-cyanothiophene Basic Attributes

Molecular Weight：

188.04508

Exact Mass：

188.05

DSSTox ID：

DTXSID90558540

HScode：

2934999090

Characteristics

PSA：

XLogP3：

2.3

Density：

1.82±0.1 g/cm3(Predicted)

Melting Point：

47.0 to 51.0 °C

Boiling Point：

230.4±20.0 °C(Predicted)

Refractive Index：

1.642

Vapor Pressure：

0.066mmHg at 25°C

Safety Information

Hazard category：

IRRITANT

hazard class code：

22-37/38-41

safety instructions：

26-39

Marks：

Xi,Xn

Hazard note：

Irritant

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, P501

Hazard Statements：

H302+H332

GHS Classification：

|Danger|H302+H332 (90.48%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 42 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

4-Bromo-2-cyanothiophene Use and Manufacturing

The 4 - bromo thiophene -2 - formaldehyde (600g, 3.14 µM) and hydroxylamine hydrochloride (438g, 6.30 µM) added to the pyridine (5L) in, heated to 90° C10 minutes after cooling down to room temperature, drop vinegar anhydride (1940g, 19.0 µM) heated to 80 °C, reaction 1 hours, poured into water to (20L) in, stirring 30 minutes, filtered, drying to obtain the product (564g, yield 95percent).4-Bromo-2-cyanothiophene 4-Bromo-2-cyanothiophene 4-Bromo-2-cyanothiophene.

Computed Properties

Molecular Weight:188.05
XLogP3:2.3
Hydrogen Bond Acceptor Count:2
Exact Mass:186.90913
Monoisotopic Mass:186.90913
Topological Polar Surface Area:52
Heavy Atom Count:8
Complexity:128
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes