CAS 64248-62-0 3,4-Difluorobenzonitrile (HCID 587203)

이름 및 식별자

우선 이름: 3,4-Difluorobenzonitrile
IUPAC: 3,4-difluorobenzonitrile
영어명: 3,4-Difluorobenzonitrile
분자식: C7H3F2N
분자량: 139.1

이름 및 동의어

3,4-Difluorobenzonitrile64248-62-0Benzonitrile, 3,4-difluoro-EINECS 264-751-8BTBFCBQZFMQBNT-UHFFFAOYSA-DTXSID00214463RefChem:91066DTXCID00136954264-751-8BTBFCBQZFMQBNT-UHFFFAOYSA-NInChI=1/C7H3F2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H4-Cyano-1,2-difluorobenzene

이름 더 보기

3,4-fluorobenzonitrile3,4-Difluorobenzonit3, 4-difluoronitrileLABOTEST-BB LT008478163,4-Difluorobenznitriled3,4-difluorobenzylnitrile3,4- twoFluorobenzonitrile

MFCD000116663,4-difluorobenzenecarbonitrile3,4 difluorobenzonitrile3,4-difluoro-benzonitrile4-fluoro-3-fluorobenzonitrileSCHEMBL229147orb3030526SCHEMBL17110588

데이터베이스 식별자

CAS: 64248-62-0
PubChem CID: 587203
DTXSID: DTXSID00214463
EC Number: 264-751-8
Nikkaji: J310.085E

물성

구조 계산 물성

XLogP: 2
극성 표면적: 23.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 160

물리화학적 성질

녹는점: 52 · 52-54 °C (lit.)
끓는 점: 180 °C · 180 °C
밀도: 1.249 · 1.2490 (estimate)
인화점: 157 °F · 157 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to lump
색상: 흰색에서 밝은 노란색
BRN: 2082224 · 2082224
InChI: InChI=1S/C7H3F2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H
InChIKey: BTBFCBQZFMQBNT-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(F)C(F)=C1

화학적 성질

white to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (92.2%): 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 51 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (92.2%)

안전 데이터

wgk: 3
ridadr: UN 1325 4.1/PG 2
HS 번호: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,T,Xi
safety_code: 26-36/37-36/37/39
포장분류: III
위험 등급: 6.1
위험 참고 사항: Toxic
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 4.1B - Flammable solid hazardous materials

화학 및 산업

제조 방법 · 1건

The preparation of 3,4-Difluorobenzonitrile is as follows:To the dry reactor was added 289.6 kg (1.843 kmoles) of 3,4-difluorobenzamide and 800 kg of dichloroethane solution, 241.2 kg (2.02 kmoles) of dichlorosulfoxide and catalyst DMF I.5 And the reaction was carried out at 50 ° C for 5 hours with stirring. After the reaction was complete, the reaction solution was poured into ice water with stirring and the mixture was separated to obtain a crude product having a qualitative content of 96% of 3,4-difluorobenzonitrile 259.1 kg (1.788 kmoles) in 97% yield. The crude product was distilled to give a qualitative content of 99% of 3,4,8-difluorobenzonitrile 248.6 kg (1.77 kmoles) and a distillation yield of 99%.