기본 정보
- 표준 SMILES
N#CCc1cccc(F)c1- InChIKey
DEJPYROXSVVWIE-UHFFFAOYSA-N- 분자식
- C8H6FN
- 평균 분자량
- 135.14 g/mol
- 단동위원소 질량
- 135.04842741
이름 및 식별자
- 우선 이름
- Benzeneacetonitrile, 3-fluoro-
- IUPAC
- 2-(3-fluorophenyl)acetonitrile
- 영어명
- 3-Fluorophenylacetonitrile
- 분자식
- C8H6FN
- 분자량
- 135.14
이름 및 동의어
501-00-83-Fluorobenzyl cyanidem-FluorophenylacetonitrileBenzeneacetonitrile, 3-fluoro-3-fluorobenzeneacetonitrile(3-Fluorophenyl)acetonitrileAcetonitrile, (m-fluorophenyl)-EINECS 207-918-2NSC 88318DTXSID4060107RefChem:562960DTXCID3040776
이름 더 보기
m-FluorobenzylcyanideVericiguat Impurity 743-FluorobenzylCyanide>M-FLUOROPHENYLACETONITRILE3-fluoro-benzeneacetonitril3-Fluorophenylacetonitrile 98%
207-918-2InChI=1/C8H6FN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H3-Fluorophenylacetonitrile2-(3-fluorophenyl)acetonitrileM-FLUOROBENZYL CYANIDEMFCD0000190752V7K4FR47NSC-88318
데이터베이스 식별자
- CAS
501-00-8- PubChem CID
- 68145
- DTXSID
DTXSID4060107- UNII
- 52V7K4FR47
- EC Number
- 207-918-2
- Nikkaji
- J182.251I
물성
구조 계산 물성
- XLogP
- 2
- 극성 표면적
- 23.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 147
물리화학적 성질
- 녹는점
- 21 °C · 21 °C
- 끓는 점
- 113 · 113-114 °C18 mm Hg(lit.)
- 밀도
- 1.163 g/mL · 1.163 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.502(lit.)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 물리적 상태
- powder to lump to clear liquid
- 색상
- White or Colorles to Yellow to Orange
- Specific Gravity
- 1.163 · 1.163
- BRN
- 1861071 · 1861071
- InChI
- InChI=1S/C8H6FN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
- InChIKey
- DEJPYROXSVVWIE-UHFFFAOYSA-N
- SMILES
- C1(CC#N)=CC=CC(F)=C1
- NIST
- 3 · Benzeneacetonitrile, 3-fluoro-(501-00-8)
- EPA
- 3 · Benzeneacetonitrile, 3-fluoro- (501-00-8)
화학적 성질
clear light yellow to slightly brown liquid
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (95.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (95.9%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 3276
- HS 번호
- 29269090
- risk_code
- 20/21/22-36/37/38
- hazard_code
- Xn,Xi,T
- safety_code
- 26-37/39-24/25-36
- 포장분류
- III
- 위험 등급
- 6.1
- 위험 참고 사항
- Toxic
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzeneacetonitrile, 3-fluoro-: INACTIVE
응용 분야
용도3-Fluorophenylacetonitrile is a phenylacetonitrile derivative that is mainly used in pharmaceutical manufacturing or organic synthesis. It is used as a pharmaceutical intermediate for Lemborexant. The drug is a dual receptor orexin antagonist (DORA) approved for the treatment of primary insomnia.
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