4-Phenylbutyronitrile - CAS 2046-18-6
Catalog: |
BB015989 |
Product Name: |
4-Phenylbutyronitrile |
CAS: |
2046-18-6 |
Synonyms: |
4-phenylbutanenitrile |
IUPAC Name: | 4-phenylbutanenitrile |
Description: | 4-Phenylbutyronitrile (CAS# 2046-18-6) is a useful research chemical compound. |
Molecular Weight: | 145.20 |
Molecular Formula: | C10H11N |
Canonical SMILES: | C1=CC=C(C=C1)CCCC#N |
InChI: | InChI=1S/C10H11N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8H2 |
InChI Key: | ICMVGKQFVMTRLB-UHFFFAOYSA-N |
Boiling Point: | 97 °C (1.7 torr) |
Purity: | 95 % |
Density: | 0.976 g/cm3 |
MDL: | MFCD00001973 |
LogP: | 2.53288 |
GHS Hazard Statement: | H302 (97.73%): 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 |
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PMID | Publication Date | Title | Journal |
21179319 | 20101001 | Determination of residual epichlorohydrin in sevelamer hydrochloride by static headspace gas chromatography with flame ionization detection | Scientia pharmaceutica |
18956382 | 20081201 | Modeling GC-ECD retention times of pentafluorobenzyl derivatives of phenol by using artificial neural networks | Journal of separation science |
18372139 | 20080715 | SPME-GC determination of potential volatile organic leachables in aqueous-based pharmaceutical formulations packaged in overwrapped LDPE vials | Journal of pharmaceutical and biomedical analysis |
Complexity: | 136 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 145.089149355 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 145.089149355 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 23.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.2 |
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