2-Amino-3-(4-bromobenzoyl)thiophene

HCID 859627

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Basic information

CAS: 399043-24-4
Standard SMILES: Nc1sccc1C(=O)c1ccc(Br)cc1
InChIKey: UEAXJDFGNXSVSK-UHFFFAOYSA-N
Molecular formula: C11H8BrNOS
Average molar mass: 282.16 g/mol
Monoisotopic mass: 280.951

Names & identifiers

Preferred name: 2-Amino-3-(4-bromobenzoyl)thiophene
IUPAC: (2-aminothiophen-3-yl)-(4-bromophenyl)methanone
English name: 2-Amino-3-(4-bromobenzoyl)thiophene
Molecular formula: C11H8BrNOS
Molecular weight: 282.16

Names & synonyms

2-Amino-3-(4-bromobenzoyl)thiopheneDTXSID90357676RefChem:463741DTXCID80308733623-432-7399043-24-4(2-AMINOTHIOPHEN-3-YL)(4-BROMOPHENYL)METHANONE(2-aminothiophen-3-yl)-(4-bromophenyl)methanone3-[(4-bromophenyl)carbonyl]thiophen-2-amineMFCD03118409Oprea1_069661Oprea1_087174

Show more names

Methanone, (2-amino-3-thienyl)(4-bromophenyl)-JR-8059, (2-Aminothiophen-3-yl)(4-bromophenyl)methanone, 97%

CHEMBL126442SCHEMBL1143297AKOS0221819642-Amino-3-(4-bromobenzoyl)thiophene, 97%CS-0362833(2-amino-3-thienyl)-(4-bromophenyl)methanoneF332725

Database identifiers

CAS: 399043-24-4
PubChem CID: 859627
DTXSID: DTXSID90357676
ChEMBL: CHEMBL126442
EC Number: 622-727-8

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 71.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 241

Physicochemical properties

Melting point: 180 · 180-184 °C(lit.)
Boiling point: 446.1 · 446.1±35.0 °C(Predicted)
Density: 1.607 · 1.607±0.06 g/cm3(Predicted)
pka: -2.09 · -2.09±0.10(Predicted)
form: solid
InChI: 1S/C11H8BrNOS/c12-8-3-1-7(2-4-8)10(14)9-5-6-15-11(9)13/h1-6H,13H2
InChIKey: UEAXJDFGNXSVSK-UHFFFAOYSA-N
SMILES: Nc1sccc1C(=O)c2ccc(Br)cc2
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Danger
Hazard statements: 302 · H302-H315-H319-H334-H335
Precautionary statements: 261 · P261-P305+P351+P338-P342+P311
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves

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

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, 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 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. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
risk_code: 22-36/37/38-43
Signal word: Danger
Symbol(GHS): GHS07,GHS08
hazard_code: Xn
safety_code: 26-36/37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H319-H334-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P305+P351+P338-P342+P311

Chemistry & industry

Suppliers15 total

Aladdin Scientific[email protected]

安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]

上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]

重庆科脉材料科技有限公司13370757113 · [email protected]

常州康瑞医药科技有限公司+86-0519-85485169 +86-13961161173 · [email protected]

Related reactions

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Compound notes

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