3-Bromo-2-nitrotoluene - CAS 52414-97-8
Catalog: |
BB027818 |
Product Name: |
3-Bromo-2-nitrotoluene |
CAS: |
52414-97-8 |
Synonyms: |
1-bromo-3-methyl-2-nitrobenzene |
IUPAC Name: | 1-bromo-3-methyl-2-nitrobenzene |
Description: | 3-Bromo-2-nitrotoluene (CAS# 52414-97-8) is a useful research chemical. |
Molecular Weight: | 216.03 |
Molecular Formula: | C7H6BrNO2 |
Canonical SMILES: | CC1=C(C(=CC=C1)Br)[N+](=O)[O-] |
InChI: | InChI=1S/C7H6BrNO2/c1-5-3-2-4-6(8)7(5)9(10)11/h2-4H,1H3 |
InChI Key: | XDKMDDOCVPNVMB-UHFFFAOYSA-N |
Boiling Point: | 237.4 °C at 760 mmHg |
Melting Point: | 25-29 °C (lit.) |
Purity: | 95 % |
Density: | 1.612 g/cm3 |
Appearance: | Yellow crystalline low melting mass |
MDL: | MFCD02673631 |
LogP: | 3.18890 |
GHS Hazard Statement: | H302 (66.67%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (66.67%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (66.67%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-112313220-A | PD-L1 antagonist compounds | 20190221 |
TW-202045487-A | Pd-l1 antagonist compounds | 20190221 |
WO-2020169058-A1 | Pd-l1 antagonist compound | 20190221 |
WO-2019198692-A1 | Fused cyclic urea derivatives as crhr2 antagonist | 20180409 |
CN-111868037-A | Fused cyclic urea derivatives as CRHR2 antagonists | 20180409 |
Complexity: | 157 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 214.95819 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 214.95819 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 45.8 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.8 |
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