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 |
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 |
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 |
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 |
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 |
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