2-Bromoaniline

HCID 178954656CAS 1643564-99-1
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Basic information

Standard SMILES
Nc1ccccc1Br
InChIKey
AOPBDRUWRLBSDB-UHFFFAOYSA-N
Molecular formula
C6H6BrN
Average molar mass
172.02 g/mol

Names & identifiers

Preferred name
2-Bromoaniline
IUPAC
2-bromoaniline
English name
1-Amino-2-bromobenzene-3,4,5,6-d4
Molecular formula
C6H6BrN
Molecular weight
172.03

Names & synonyms

2-BROMOANILINE615-36-1o-BromoanilineBenzenamine, 2-bromo-Aniline, o-bromo-o-AminobromobenzeneVTP98DS78ENSC-7086DTXSID5060645RefChem:85845DTXCID0043054210-421-3
Show more names
2-Bromobenzen-3,4,5,6-d4-amine2-bromo(2H?)aniline1-Amino-2-bromobenzene-3,4,5,6-d4
2-bromobenzenamine2-bromo-aniline2-bromophenylamineMFCD00007632aniline, 2-bromo-2-bromioanilineo-bromo-aniline2-bromaniline

Database identifiers

CAS
1643564-99-1
UNII
VTP98DS78E
EC Number
210-421-3
Nikkaji
J94.957D

Properties

Computed structural properties

XLogP
2.1
Topological polar surface area
26 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
1
Rotatable bonds
0
Heavy atoms
8

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Amines, Aromatic
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
LogP2.11
Vapor Pressure0.04 [mmHg]
Physical DescriptionBrown solid; mp = 27-32 deg C; [Alfa Aesar MSDS]

Physicochemical properties

InChI
InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2
InChIKey
AOPBDRUWRLBSDB-UHFFFAOYSA-N
SMILES
BrC1C([H])=C([H])C([H])=C([H])C=1N

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (96.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P262, P264, P270, P273, P280, P301+P317, P302+P352, P316, P319, P321, P330, P361+P364, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 53 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Chemical: Benzenamine, 2-bromo-

Status: Active Update: 03-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/23361

2-Bromoaniline: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; May induce methemoglobinemia; Harmful by ingestion and inhalation; Toxic by skin absorption; Prolonged or repeated exposure may cause organ injury; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (96.2%)

Toxicology

Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenamine, 2-bromo-: ACTIVE
Applications · 1 item

Uses2-Bromoaniline-d4 is the labeled analogue of 2-Bromoaniline (B679950), a reagent used in the synthesis of substituted 2-carboxanilides as herbicides and antibacterials. Also used in the synthesis of benzisothiazol-3-one derivatives as caspase-3 inhibitors.

Suppliers9 total

Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
南京药石科技股份有限公司4000255188 · [email protected]
康姆芘法思（上海）生物科技有限公司021-65232103 17602124823 · [email protected]

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