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| IUPAC name : | 4-methoxybenzonitrile |
| InChI : | InChI=1/C8H7NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3 |
| InChIKey : | XDJAAZYHCCRJOK-UHFFFAOYAA |
| SMILES : | COC1=CC=C(C=C1)C#N |
| cas number : | 874-90-8 |
| (EINECS) number : | 212-871-6 |
| molar refractivity : | 37.68 ± 0.4 cm3 |
| parachor : | 311.6 ± 6.0 cm3 |
| index of refraction : | 1.527 ± 0.03 |
| surface tension : | 41.8 ± 5.0 dyne/cm |
| density : | 1.08 ± 0.1 g/cm3 |
| polarizability : | 14.93 ± 0.5 10-24cm3 |
| XlogP : | 1.70 |
| XlogP3 : | 1.90 |
| molecular weight : | 133.1472800 (IUPAC) |
| formula : | C8 H7 N O |
| BioActivity Analysis : | 70210 |
| NMR Predictor : | Predict |
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| export tariff code : | 2926.90.0000 |
| fda reg : | unspecified |
Suppliers :
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| Nanjing : | 4-methoxybenzonitrile
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| Penta : | anisonitrile
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| Pfaltz & Bauer : | p-Methoxybenzonitrile
99% |
| TCI AMERICA : | Anisonitrile
>98.0%(GC) |
organoleptics :
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| odor type : | floral |
| odor strength : | medium , recommend smelling in a 10.00 % solution or less |
odor description :¹ at 10.00 % in dipropylene glycol. | sweet floral hawthorn hay coumarin |
| odor sample from : | Nickstadt Moeller, Inc. |
| substantivity : | 400 Hour(s) |
properties :
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| appearence : | white crystalline powder |
| assay : | 95.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| melting point : | 61.00 to 62.00 °C. @ 760.00 mm Hg
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| boiling point : | 256.00 to 257.00 °C. @ 760.00 mm Hg
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| vapor pressure : | 0.06800 mm/Hg @ 25.00 °C. |
| flash point : | 135.00 °F. TCC ( 57.22 °C. )
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| logP (o/w) : | 1.87 |
safety :
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| most important hazard(s) : | Xn - Harmful. |
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R 20/21/22 - Harmful by inhalation, in contact with skin and if swallowed. S 02 - Keep out of the reach of children. S 22 - Do not breath dust. S 24/25 - Avoid contact with skin and eyes. S 37/39 - Wear suitable gloves and eye/face protection. S 45 - In case of accident or if you feel unwell seek medical advice immediately.
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| Oral Toxicity(LD50) : |
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Not determined
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| Dermal Toxicity(LD50) : |
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Not determined
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| Inhalation Toxicity(LC50) : |
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Not determined
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safety in use :
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| recommendation for para-anisyl nitrile usage levels up to : |
| | 0.6000 % in the fragrance concentrate.
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| recommendation for para-anisyl nitrile usage levels up to : |
| | not for flavor use.
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safety references :
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| EPI System : | view |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
| WISER : | UN 2811 |
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| WGK Germany : | 3 |
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| | 4-methoxybenzonitrile
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| (EINECS) number : | 212-871-6 |
| chemidplus : | 000874908 |
| EPA Substance Registry Services : | 874-90-8 |
| dtp/nci : | 3777 |
references :
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| | 4-methoxybenzonitrile
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| NIST Chemistry WebBook : | 22806658 |
| pubchem : | 212310 |
Cosmetics :
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| Cosmetic uses : |
perfuming agents
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other :
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| reference : | Luebke, William tgsc, (1984)¹ |
| CosIng : | cosmetic data |