4-Bromo-2-nitromesitylene - CAS 90561-85-6
Catalog: |
BB039888 |
Product Name: |
4-Bromo-2-nitromesitylene |
CAS: |
90561-85-6 |
Synonyms: |
2-bromo-1,3,5-trimethyl-4-nitrobenzene |
IUPAC Name: | 2-bromo-1,3,5-trimethyl-4-nitrobenzene |
Description: | 4-Bromo-2-nitromesitylene (CAS# 90561-85-6) is a useful research chemical. |
Molecular Weight: | 244.09 |
Molecular Formula: | C9H10BrNO2 |
Canonical SMILES: | CC1=CC(=C(C(=C1[N+](=O)[O-])C)Br)C |
InChI: | InChI=1S/C9H10BrNO2/c1-5-4-6(2)9(11(12)13)7(3)8(5)10/h4H,1-3H3 |
InChI Key: | IUFDRRDWXUSFBG-UHFFFAOYSA-N |
Boiling Point: | 106-107 °C / 1.3 mmHg (lit.) |
Density: | 1.467 g/cm3 |
Appearance: | Solid |
MDL: | MFCD00015924 |
LogP: | 3.80570 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
EP-3717464-A1 | Nitration | 20181026 |
CN-113302186-A | Nitration | 20181026 |
EP-3717464-B1 | Nitration | 20181026 |
US-2005049286-A1 | Phenylenediamine urotensin-II receptor antagonists and CCR-9 antagonists | 20030220 |
US-2007293503-A1 | Phenylenediamine urotensin-II receptor antagonists and CCR-9 antagonists | 20030220 |
Complexity: | 204 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 242.98949 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 242.98949 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 45.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.5 |
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