4-Bromo-3-methylphenylacetonitrile - CAS 215800-25-2
Catalog: |
BB016981 |
Product Name: |
4-Bromo-3-methylphenylacetonitrile |
CAS: |
215800-25-2 |
Synonyms: |
2-(4-bromo-3-methylphenyl)acetonitrile; 2-(4-bromo-3-methylphenyl)acetonitrile |
IUPAC Name: | 2-(4-bromo-3-methylphenyl)acetonitrile |
Description: | 4-Bromo-3-methylphenylacetonitrile (CAS# 215800-25-2) is a useful research chemical. |
Molecular Weight: | 210.07 |
Molecular Formula: | C9H8BrN |
Canonical SMILES: | CC1=C(C=CC(=C1)CC#N)Br |
InChI: | InChI=1S/C9H8BrN/c1-7-6-8(4-5-11)2-3-9(7)10/h2-3,6H,4H2,1H3 |
InChI Key: | OIBRFAUQTMYQLB-UHFFFAOYSA-N |
LogP: | 2.82358 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
AU-2018323969-A1 | Lysophosphatidic acid receptor 1 (LPAR1) inhibitor compounds | 20170904 |
CA-3073983-A1 | Lysophosphatidic acid receptor 1 (lpar1) inhibitor compounds | 20170904 |
CN-111032647-A | Lysophosphatidic acid receptor 1(LPAR1) inhibitor compounds | 20170904 |
KR-20200035440-A | Lysophosphatidic acid receptor 1 (LPAR1) inhibitor compounds | 20170904 |
WO-2019041340-A1 | LYSOPHOSPHATIDE ACID RECEPTOR 1 RECEPTOR INHIBITORS (LPAR1) | 20170904 |
Complexity: | 170 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 208.98401 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 208.98401 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 23.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.6 |
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