2-Bromo-5-(5-thiophen-2-ylthiophen-2-yl)thiophene

HCID 185352

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Basic information

CAS: 94581-95-0
Standard SMILES: Brc1ccc(-c2ccc(-c3cccs3)s2)s1
InChIKey: HNMURGGRBMOMLO-UHFFFAOYSA-N
Molecular formula: C12H7BrS3
Average molar mass: 327.3 g/mol
Monoisotopic mass: 325.88932532

Names & identifiers

Preferred name: 2-Bromo-5-(5-thiophen-2-ylthiophen-2-yl)thiophene
IUPAC: 2-bromo-5-(5-thiophen-2-ylthiophen-2-yl)thiophene
English name: 2-Bromoterthiophene
Molecular formula: C12H7BrS3
Molecular weight: 327.28

Names & synonyms

94581-95-05-bromo-2,2':5',2''-terthiophene2-Bromo-terthiophene2-bromo-5-(5-thiophen-2-ylthiophen-2-yl)thiopheneMFCD034146772-bromo-5-[5-(2-thienyl)-2-thienyl]thiophene.alpha.-T Br deriv.SCHEMBL498603DTXSID70915435HNMURGGRBMOMLO-UHFFFAOYSA-NDJA095185-Bromo-2,2':5',2"-terthiophene

Show more names

2-Bromoterthiophene5-Bromo-α-terthienyl5-Bromo-2,2′:5′,2′′-terthiophene2-Bromo-5,2′:5′,2′′-terthiophene

AKOS024405377AS-39318SY2788782,2':5',2''-Terthiophene, 5-bromo-2-Bromo-terthiophene, stab. with Cu+HQ+MgO5-Bromo-2,2':5',2''-terthiophene, 97%F4686711~5~-Bromo-1~2~,2~2~:2~5~,3~2~-terthiophene

Database identifiers

CAS: 94581-95-0
PubChem CID: 185352
DTXSID: DTXSID70915435
EC Number: 804-612-6
Nikkaji: J1.246.109G

Properties

Computed structural properties

XLogP: 5.4
Topological polar surface area: 84.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 248

Physicochemical properties

Melting point: 135 · 135-138°C
Boiling point: 389.9 · 389.9±37.0 °C(Predicted)
Density: 1.599 · 1.599±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
form: solid
Appearance: Light yellow to yellow Solid
InChI: 1S/C12H7BrS3/c13-12-6-5-11(16-12)10-4-3-9(15-10)8-2-1-7-14-8/h1-7H
InChIKey: HNMURGGRBMOMLO-UHFFFAOYSA-N
SMILES: Brc1ccc(s1)-c2ccc(s2)-c3cccs3
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Danger
Hazard statements: 301 · H301-H315-H318-H335
Precautionary statements: 261 · P261-P280-P301+P310-P305+P351+P338
target organs: Respiratory system
Hazard Codes: T
Risk Statements: 25 · 25-37/38-41
Safety Statements: 26 · 26-39-45
RIDADR: 2811 · UN 2811 6.1 / PGIII
WGK Germany: 3 · 3
Storage Class: 6.1 D · 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
Hazard Classifications: 3 OralEye · Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Safety data

wgk: 3
ridadr: UN 2811 6.1 / PGIII
risk_code: 25-37/38-41
Signal word: Danger
Symbol(GHS): GHS05,GHS06
hazard_code: T
safety_code: 26-39-45
Storage Class: 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
target organs: Respiratory system
Hazard statements: H301-H315-H318-H335
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P301+P310-P305+P351+P338