4-Bromo-3-methoxyaniline - CAS 19056-40-7

Name: 4-Bromo-3-methoxyaniline
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	4-bromo-3-methoxyaniline
Description:	4-Bromo-3-methoxyaniline (CAS# 19056-40-7) is a useful reagent for organic synthesis and other chemical processes. It is used in the preparation of 4-Anilino substituted α-carboline compounds as active Brk inhibitors (breast tumor kinase) which are interesting targets for cancer therapy.
Molecular Weight:	202.05
Molecular Formula:	C7H8BrNO
Canonical SMILES:	COC1=C(C=CC(=C1)N)Br
InChI:	InChI=1S/C7H8BrNO/c1-10-7-4-5(9)2-3-6(7)8/h2-4H,9H2,1H3
InChI Key:	RUTNWXBHRAIQSP-UHFFFAOYSA-N
Boiling Point:	272.1 °C at 760 mmHg
Melting Point:	96-100 °C (lit.)
Purity:	95 %
Density:	1.531 g/cm³
Appearance:	White to brown crystalline powder
MDL:	MFCD05664063
LogP:	2.62110

GHS Hazard Statement:	H302 (97.78%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P272, P280, P301+P312, P302+P352, P321, P330, P333+P313, P363, and P501
Signal Word:	Warning

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Complexity:	110
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	200.97893
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	200.97893
Rotatable Bond Count:	1
Topological Polar Surface Area:	35.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9