3-Bromo-4-nitrobenzoic acid - CAS 101420-81-9
Catalog: |
BB000505 |
Product Name: |
3-Bromo-4-nitrobenzoic acid |
CAS: |
101420-81-9 |
Synonyms: |
3-bromo-4-nitrobenzoic acid |
IUPAC Name: | 3-bromo-4-nitrobenzoic acid |
Description: | 3-Bromo-4-nitrobenzoic acid (CAS# 101420-81-9) is a useful research chemical. |
Molecular Weight: | 246.01 |
Molecular Formula: | C7H4BrNO4 |
Canonical SMILES: | C1=CC(=C(C=C1C(=O)O)Br)[N+](=O)[O-] |
InChI: | InChI=1S/C7H4BrNO4/c8-5-3-4(7(10)11)1-2-6(5)9(12)13/h1-3H,(H,10,11) |
InChI Key: | KKPPNEJUUOQRLE-UHFFFAOYSA-N |
Boiling Point: | 364.4 ℃ at 760 mmHg |
Melting Point: | 200-204 ℃ |
Purity: | 95 % |
Density: | 1.892 g/cm3 |
Appearance: | Solid |
MDL: | MFCD04117949 |
LogP: | 2.57870 |
GHS Hazard Statement: | H302 (88.64%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (11.36%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] |
Precautionary Statement: | P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-110642733-A | Process for continuously producing aminobenzoate derivative and synthesis system thereof | 20190911 |
US-2019345169-A1 | Kras g12c inhibitors and methods of using the same | 20180510 |
WO-2019217691-A1 | Kras g12c inhibitors for the treatment of cancer | 20180510 |
AU-2019265822-A1 | KRAS G12C inhibitors for the treatment of cancer | 20180510 |
EP-3790886-A1 | Kras g12c inhibitors for the treatment of cancer | 20180510 |
Complexity: | 227 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 244.93237 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 244.93237 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 83.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.5 |
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