기본 정보
- 표준 SMILES
COc1cccc(CC#N)c1- InChIKey
LXKNAUOWEJWGTE-UHFFFAOYSA-N- 분자식
- C9H9NO
- 평균 분자량
- 147.17 g/mol
- 단동위원소 질량
- 147.06841391
이름 및 식별자
- 우선 이름
- (3-Methoxyphenyl)acetonitrile
- IUPAC
- 2-(3-methoxyphenyl)acetonitrile
- 영어명
- (3-Methoxyphenyl)acetonitrile
- 분자식
- C9H9NO
- 분자량
- 147.17
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
19924-43-7- PubChem CID
- 88310
- DTXSID
DTXSID60173704- ChEMBL
CHEMBL2228958- ChEBI
CHEBI:194899- UNII
- 7W4V7EEP5V
- EC Number
- 243-428-5
- Nikkaji
- J62.876J
물성
구조 계산 물성
- XLogP
- 1.5
- 극성 표면적
- 33 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 158
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 8 C · 8C
- 끓는 점
- 164 · 164-165 °C/20 mmHg (lit.)
- 밀도
- 1.054 g/mL · 1.054 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.5402(lit.)
- 인화점
- 221 °F · 221 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 클로로포름, 메탄올에 용해됨
- 물리적 상태
- 액체
- 색상
- 무색투명~미황색
- 수용성
- 불용성
- BRN
- 1865539 · 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
GHS Classification
This chemical does not meet GHS hazard criteria for 1.8% (1 of 56) of reports.
Danger
H301 (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 exposure; Respiratory 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.
유해성 정보
Regulatory Information
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
규제 정보
Regulatory Information
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
안전 데이터
- wgk
- 3
- ridadr
- 3276
- HS 번호
- 29269095
- risk_code
- 20/21/22-36/37/38
- hazard_code
- Xn,Xi
- safety_code
- 26-37/39-36
- 포장분류
- III
- 위험 등급
- 6.1
- 위험 참고 사항
- Irritant
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
응용 분야
용도3-Methoxyphenylacetonitrile is used in the synthesis of isoflavones which inhibit epithelial cell proliferation and induce apoptosis in vitro.
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