3,5-Difluorophenylacetonitrile

HCID 518565

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 122376-76-5
표준 SMILES: N#CCc1cc(F)cc(F)c1
InChIKey: OBMYMTSBABEPIB-UHFFFAOYSA-N
분자식: C8H5F2N
평균 분자량: 153.13 g/mol
단동위원소 질량: 153.0390056

이름 및 식별자

우선 이름: 3,5-Difluorophenylacetonitrile
IUPAC: 2-(3,5-difluorophenyl)acetonitrile
영어명: 3,5-DIFLUOROPHENYLACETONITRILE
분자식: C8H5F2N
분자량: 153.13

이름 및 동의어

3,5-Difluorophenylacetonitrile122376-76-5DTXSID10333790RefChem:91521DTXCID20284880625-700-9OBMYMTSBABEPIB-UHFFFAOYSA-N2-(3,5-difluorophenyl)acetonitrile3,5-Difluorobenzyl CyanideMFCD000612783,5-DifluorobenzylcyanideSCHEMBL1019992

이름 더 보기

3,5-DifluorobenzylCyanide>3,5-DIFLUOROPHENYLACETONITRILE3,5-Difluorobenzeneacetonitrile3,5-Difluorophenylacetonitrile98%3,5-Difluorophenylacetonitrile 98%Benzeneacetonitrile, 3,5-difluoro- (9CI)3,5-Difluorophenylacetonitrile, 5-Difluorophenylacetonitrile

(3,5-difluorophenyl)-acetonitrile2-(3,5-difluorophenyl)ethanenitrileAKOS007930907AC-4191PS-8905D3443EN300-55008Benzeneacetonitrile, 3,5-difluoro-

데이터베이스 식별자

CAS: 122376-76-5
PubChem CID: 518565
DTXSID: DTXSID10333790
EC Number: 625-700-9
Nikkaji: J2.110.981I

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 23.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 162

물리화학적 성질

녹는점: 35 · 35-38 °C (lit.)
끓는 점: 204.4 · 204.4±25.0 °C(Predicted)
밀도: 1.234 · 1.234±0.06 g/cm3(Predicted)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to lump to clear liquid
색상: White or Colorless to Light yellow
BRN: 6386696 · 6386696
InChI: 1S/C8H5F2N/c9-7-3-6(1-2-11)4-8(10)5-7/h3-5H,1H2
InChIKey: OBMYMTSBABEPIB-UHFFFAOYSA-N
SMILES: Fc1cc(F)cc(CC#N)c1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (95.8%): 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (95.8%)

안전 데이터

wgk: 3
ridadr: 3276
HS 번호: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,T
safety_code: 26-36-36/37/39
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: 11 - Combustible Solids