Benzonitrile, 4-(trifluoromethyl)- (HCID 67995)

이름 및 식별자

우선 이름: Benzonitrile, 4-(trifluoromethyl)-
IUPAC: 4-(trifluoromethyl)benzonitrile
영어명: Trifluoro-p-tolunitrile
분자식: C8H4F3N
분자량: 171.12

이름 및 동의어

4-(Trifluoromethyl)benzonitrile455-18-5Benzonitrile, 4-(trifluoromethyl)-4-Trifluoromethylbenzonitrilep-CyanobenzotrifluorideEINECS 207-239-1NSC 88340DTXSID50600154-Trifluoromethylbenzoic acid nitrile.alpha.,.alpha.,.alpha.-Trifluoro-p-toluonitrileRefChem:118520DTXCID9040423

이름 더 보기

PTF-CNTrifluoro-p-tolunitr4-Cyanobenzotrifloride4-CYANOBENZOTRIFLUORIDEtrifluoro-p-tolunitrileTrifluoro-p-toluonitrile

alpha,alpha,alpha-Trifluoro-p-toluonitrileDRNJIKRLQJRKMM-UHFFFAOYSA-Nalpha,alpha,alpha-Trifluoro-p-tolunitrilep-(Trifluoromethyl)benzonitrilep-TRIFLUOROMETHYLBENZONITRILEBenzonitrile, p-(trifluoromethyl)-MFCD00001826XZK6HN6CLT

데이터베이스 식별자

CAS: 455-18-5
PubChem CID: 67995
DTXSID: DTXSID5060015
UNII: XZK6HN6CLT
EC Number: 207-239-1
Nikkaji: J196.160H

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 23.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 192

물리화학적 성질

녹는점: 39 · 39-41 °C(lit.)
끓는 점: 80 · 80-81 °C20 mm Hg(lit.)
밀도: 1.278 g/mL · 1.278 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.4583(lit.)
인화점: 161 °F · 161 °F
저장 조건: Sealed in dry,Room Temperature
수용성: 물에 불용성
용해도: 클로로포름, 메탄올에 용해됨
물리적 상태: powder to lump to clear liquid
Specific Gravity: 1.278 · 1.278
색상: White or Colorless to Light yellow
BRN: 2046478 · 2046478
InChI: 1S/C8H4F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H
InChIKey: DRNJIKRLQJRKMM-UHFFFAOYSA-N
SMILES: FC(F)(F)c1ccc(cc1)C#N
NIST: 4 · 4-Trifluoromethylbenzoic acid nitrile(455-18-5)
EPA: 4 · Benzonitrile, 4-(trifluoromethyl)- (455-18-5)

화학적 성질

white to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H228 (44.3%): Flammable solid [Danger Flammable solids]；H302 (96.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (54.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (10.2%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (10.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (52.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 88 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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 · 2건

Status: No longer Valid Update: 26-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22181

Benzonitrile, 4-(trifluoromethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Sol. 1 (44.3%)；Acute Tox. 4 (96.6%)；Acute Tox. 4 (54.5%)；Skin Irrit. 2 (10.2%)；Eye Irrit. 2A (10.2%)；Acute Tox. 4 (52.3%)

규제 정보

Regulatory Information · 2건

Status: No longer Valid Update: 26-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22181

Benzonitrile, 4-(trifluoromethyl)-: Does not have an individual approval but may be used under an appropriate group standard

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN 1325 4.1/PG 2
HS 번호: 29269095
risk_code: 20/21/22-11
hazard_code: Xn,F
safety_code: 36/37-45-36
포장분류: III
위험 등급: 6.1
위험 참고 사항: Lachrymatory
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Sol. 1
스토리지 클래스: 4.1B - Flammable solid hazardous materials

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzonitrile, 4-(trifluoromethyl)-: INACTIVE

응용 분야

일반 설명4-(Trifluoromethyl)benzonitrile is a key intermediate in the synthesis of fluvoxamine. It participates in nickel-catalyzed arylcyanation reaction of 4-octyne.