CAS 2160-62-5 5-Bromothiophene-2-carbonitrile (HCID 3595059)

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Basic information

CAS: 2160-62-5
Standard SMILES: N#Cc1ccc(Br)s1
InChIKey: YVVHCBNJWHPMCQ-UHFFFAOYSA-N
Molecular formula: C5H2BrNS
Average molar mass: 188.05 g/mol
Monoisotopic mass: 186.90913216

Names & identifiers

Preferred name: 5-Bromothiophene-2-carbonitrile
IUPAC: 5-bromothiophene-2-carbonitrile
English name: 5-Bromothiophene-2-carbonitrile
Molecular formula: C5H2BrNS
Molecular weight: 188.05

Names & synonyms

5-Bromothiophene-2-carbonitrile2160-62-5DTXSID80393982RefChem:302093DTXCID70344842628-746-82-Cyano-5-bromothiophene2-bromo-5-cyanothiopheneMFCD049740805-bromo-2-thiophenecarbonitrile2-Thiophenecarbonitrile, 5-bromo-5-bromo thiophene-2-carbonitrile

Show more names

5-BROMOTHIOPHENE-2-CAR2-Bromo-5-cyanothiophene>5-BroMothiophene-2-carbon...5-cyanothiophene-2-carboxylic5-Bromothiophene-2-acetonitrile2-Thiophenecarbonitrile,5-broMo-

GEO-04253SB10569CS-0018994F9994-06445-bromo-2-cyanothi5-bromo-2-cyanothiopheneFT-0650302SCHEMBL867171

Database identifiers

CAS: 2160-62-5
PubChem CID: 3595059
DTXSID: DTXSID80393982
EC Number: 628-746-8
Nikkaji: J1.524.504B

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 52 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 128

Physicochemical properties

Boiling point: 124 °C/34mmHg · 124°C/34mmHg(lit.)
Density: 1.694 g/mL · 1.694 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.6190(lit.)
Flash point: 214 °F · 214 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: clear liquid
color: Colorless to Light orange to Yellow
Specific Gravity: 1.619 · 1.619
λmax: 276 nm · 276nm(Benzene)(lit.)
InChI: InChI=1S/C5H2BrNS/c6-5-2-1-4(3-7)8-5/h1-2H
InChIKey: YVVHCBNJWHPMCQ-UHFFFAOYSA-N
SMILES: C1(C#N)SC(Br)=CC=1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: 3267
hs_code: 29309090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-36/37
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338