4-Bromo-2-methoxyaniline (HCID 459257)

Names & identifiers

Preferred name: 4-Bromo-2-methoxyaniline
IUPAC: 4-bromo-2-methoxyaniline
English name: 4-BROMO-2-METHOXY-PHENYLAMINE
Molecular formula: C7H8BrNO
Molecular weight: 202.05

Names & synonyms

4-bromo-2-methoxyaniline59557-91-44-bromo-2-methoxybenzenamineDTXSID50332621RefChem:519743DTXCID40283714641-300-74-Bromo-2-methoxy-phenylamine2-Amino-5-bromoanisole4-Bromo-o-anisidine2-methoxy-4-bromoaniline4-bromo-2-methoxy-aniline

Show more names

Meta Bromo Anisidine4-bromo-2-mehtoxyanilineo-Anisidine,4-bromo- (6CI)4-Bromo-2-methoxyaniline >4-Bromo-2-methoxyaniline 99%4-bromo-2-methoxyAniline,98%

MFCD012042664-bromo-2-methoxyphenylamineEN300-121196Benzenamine, 4-bromo-2-methoxy-4-bromo-2-methoxy anilineSCHEMBL1551134-bromo-2-(methyloxy)anilineorb2940176

Database identifiers

CAS: 59557-91-4
PubChem CID: 459257
DTXSID: DTXSID50332621
ChEMBL: CHEMBL4991363
EC Number: 641-300-7
Nikkaji: J1.108.476A

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 35.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 110

Physicochemical properties

Melting point: 59 °C · 59 °C
Boiling point: 250.4 · 250.4±20.0 °C(Predicted)
Density: 1.531 · 1.531±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: Soluble in methanol.
pka: 3.83 · 3.83±0.10(Predicted)
form: solid
color: White to Orange to Green
InChI: InChI=1S/C7H8BrNO/c1-10-7-4-5(8)2-3-6(7)9/h2-4H,9H2,1H3
InChIKey: WRFYIYOXJWKONR-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(Br)C=C1OC
CAS DataBase Reference: 59557 · 59557-91-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 302 · H302-H317-H411
Precautionary statements: 273 · P273-P280-P301+P312+P330-P302+P352
Hazard Codes: Xn
Risk Statements: 22 · 22-43-52
Safety Statements: 36 · 36/37
RIDADR: 2811 · UN2811/6.1/IIIPG
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 2922290090 · 2922290090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 2Skin Sens. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (88.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (88.6%)

Safety data

wgk: 3
ridadr: UN2811/6.1/IIIPG
hs_code: 2922290090
risk_code: 22-43-52
Signal word: Warning
Symbol(GHS): GHS07,GHS09
hazard_code: Xn
safety_code: 36/37
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H302-H317-H411
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 2Skin Sens. 1
Precautionary statements: P273-P280-P301+P312+P330-P302+P352

Chemistry & industry

Applications · 1 item

Uses4-Bromo-2-methoxyaniline is used as a reagent in the synthesis of 3,5-diamino-1,2,4-triazole ureas as potent anaplastic lymphoma kinase (ALK) inhibitors. It is also used as a reagent in the synthesis of chroman-3-amides as potent Rho kinase inhibitors. It is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff fields.