Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
(3-Methoxyphenyl)acetonitrile
M-METHOXYBENZONITRILE · AKOS B004087 · M-ANISONITRILE · 3-CYANOANISOLE · 3-ANISONITRILE · m-Anisyl cyanide · (3-Methoxyphenyl)ace · Embutramide Impurity 1
식별자 및 물리적 특성
| CAS No. | 19924-43-7 |
|---|---|
| 분자식 | C9H9NO |
| 평균 분자량 | 147.17 g/mol |
| 단동위원소 질량 | 147.06841391 g/mol |
| SMILES | COc1cccc(CC#N)c1 |
| InChIKey | LXKNAUOWEJWGTE-UHFFFAOYSA-N |
| PubChem CID | 88310 |
| ChEMBL | CHEMBL2228958 |
| ChEBI | CHEBI:194899 |
| EC No. | 243-428-5 |
| DTXSID | DTXSID60173704 |
화학 및 물리적 성질
| XLogP | 1.5 |
|---|---|
| 극성 표면적 | 33 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 158 |
| Kovats Retention Index | 1379.41372 |
| 녹는점 | 8C |
| 끓는 점 | 164-165 °C/20 mmHg (lit.) |
| 밀도 | 1.054 g/mL at 25 °C (lit.) |
| 굴절률 | n20/D 1.5402(lit.) |
| 인화점 | 221 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 클로로포름, 메탄올에 용해됨 |
| 물리적 상태 | 액체 |
| 색상 | 무색투명~미황색 |
| 용해도 | 불용성 |
| BRN | 1865539 |
| InChI | InChI=1S/C9H9NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5H2,1H3 |
| InChIKey | LXKNAUOWEJWGTE-UHFFFAOYSA-N |
| SMILES | C1(CC#N)=CC=CC(OC)=C1 |
| NIST | (3-Methoxyphenyl)acetonitrile(19924-43-7) |
화학적 성질
clear colorless to slightly yellow liquid
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 1.8% (1 of 56) of reports.DangerH301 (28.6%): Toxic if swallowed [Danger Acute toxicity, oral]H311 (16.1%): Toxic in contact with skin [Danger Acute toxicity, dermal]H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H330 (16.1%): Fatal if inhaled [Danger Acute toxicity, inhalation]H335 (73.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 56 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 56 reports by companies.There are 7 notifications provided by 55 of 56 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 규제 정보 | Status: Active Update: 19-05-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19545(3-Methoxyphenyl)acetonitrile: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 3 (28.6%)Acute Tox. 3 (16.1%)Skin Irrit. 2 (75%)Eye Irrit. 2A (75%)Acute Tox. 2 (16.1%)STOT SE 3 (73.2%) |
| 수질 위해 등급(WGK) | 3 |
| 운송 번호(UN) | 3276 |
| 관세 코드 | 29269095 |
| 위험 문구(R) | 20/21/22-36/37/38 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 26-37/39-36 |
| 포장분류 | III |
| 위험 등급 | 6.1 |
| 위험 참고 사항 | Irritant |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
3-Methoxyphenylacetonitrile is used in the synthesis of isoflavones which inhibit epithelial cell proliferation and induce apoptosis in vitro.