4-Bromo-3,5-dimethoxybenzoic acid - CAS 56518-42-4

Catalog:	BB029383
Product Name:	4-Bromo-3,5-dimethoxybenzoic acid
CAS:	56518-42-4
Synonyms:	Benzoic acid, 4-bromo-3,5-dimethoxy-; 3,5-Dimethoxy-4-bromobenzoic acid

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	4-bromo-3,5-dimethoxybenzoic acid
Molecular Weight:	261.07
Molecular Formula:	C9H9BrO4
Canonical SMILES:	COC1=CC(=CC(=C1Br)OC)C(=O)O
InChI:	InChI=1S/C9H9BrO4/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4H,1-2H3,(H,11,12)
InChI Key:	JNFZULSIYYVRJO-UHFFFAOYSA-N
Boiling Point:	371.2±42.0°C at 760 mmHg
Melting Point:	254-258°C
Purity:	95%
Density:	1.571±0.06 g/cm3
Appearance:	White to Light Yellow Powder to Crystal
Storage:	Store at RT
MDL:	MFCD01632140
LogP:	2.16450

Publication Number	Title	Priority Date
CN-112552211-A	Leonurine derivative and application thereof in preparation of medicines for preventing or treating ischemic cerebrovascular diseases	20201230
CN-112321416-A	Method for synthesizing bromocriptine intermediate 4-bromo-3, 5-dimethoxybenzoic acid	20201109
WO-2021105960-A1	Substituted tricyclic compounds	20191129
WO-2021020429-A1	Urea compound for antagonizing lpa1 receptor	20190730
CN-112110918-A	Spiro-substituted pyrimido-cyclic compounds, preparation method and medical application thereof	20190621

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[1427004-19-0]
DBCO-PEG4-NHS ester
[17746-05-3]
Undecanoyl chloride
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[55441-25-3]
1-(2-Cyanophenyl)urea

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	195
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	259.96842
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	259.96842
Rotatable Bond Count:	3
Topological Polar Surface Area:	55.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1