CAS 141106-52-7 2,4-Difluoro-1-isothiocyanatobenzene (HCID 518879)

기본 정보

CAS: 141106-52-7
표준 SMILES: Fc1ccc(N=C=S)c(F)c1
InChIKey: ABGGPKIFVAIRGU-UHFFFAOYSA-N
분자식: C7H3F2NS
평균 분자량: 171.17 g/mol
단동위원소 질량: 170.99542654

이름 및 식별자

우선 이름: 2,4-Difluoro-1-isothiocyanatobenzene
IUPAC: 2,4-difluoro-1-isothiocyanatobenzene
영어명: 2,4-DIFLUOROPHENYL ISOTHIOCYANATE
분자식: C7H3F2NS
분자량: 171.17

이름 및 동의어

2,4-Difluoro-1-isothiocyanatobenzeneRefChem:443521624-035-12,4-Difluorophenyl isothiocyanate141106-52-7MFCD000410442,4-difluoro-1-isothiocyanato-benzeneBenzene, 2,4-difluoro-1-isothiocyanato-2,4-difluoro(isothiocyanato)benzeneDTXSID003338402,4-difluoro-phenyl isothiocyanateCK1145

이름 더 보기

2,4-difluorophenylisothioicyanate2,4-Difluorophenylisothiocyanate97%2,4-DifluorophenylIsothiocyanate>2,4-Difluorophenyl isothiocyate, 99%2,4-Difluoro-1-isothiocyanato-benzen2,4-Difluorophenyl isothiocyanate 97%

AKOS001358595SY048957D3454EN300-012432,4-difluorobenzenisothiocyanateIsothiocyanic Acid 2,4-Difluorophenyl EsterA21652SCHEMBL156589

데이터베이스 식별자

CAS: 141106-52-7
PubChem CID: 518879
DTXSID: DTXSID00333840
EC Number: 624-035-1
Nikkaji: J1.470.907J

물성

구조 계산 물성

XLogP: 3.5
극성 표면적: 44.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 179

물리화학적 성질

끓는 점: 46 · 46-48 °C/0.5 mmHg (lit.)
밀도: 1.349 g/mL · 1.349 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.598(lit.)
인화점: 199 °F · 199 °F
저장 조건: RT, stored under nitrogen
물리적 상태: 투명한 액체
색상: Colorless to Light orange to Yellow
Specific Gravity: 1.349 · 1.349
BRN: 6919744 · 6919744
InChI: 1S/C7H3F2NS/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
InChIKey: ABGGPKIFVAIRGU-UHFFFAOYSA-N
SMILES: Fc1ccc(N=C=S)c(F)c1
NIST: 2 · 2,4-Difluorophenyl isothiocyanate(141106-52-7)

화학적 성질

Pink to red liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (10.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (10.9%)

안전 데이터

wgk: 3
ridadr: 2810
HS 번호: 29309090
risk_code: 36/37/38
hazard_code: Xi,T
safety_code: 23-26-36
포장분류: III
위험 등급: 6.1
위험 참고 사항: Toxic
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 2건

용도2,4-Difluorophenyl isothiocyanate may be used in the synthesis of the following 2-(4-(4-X-phenylsulfonyl)benzoyl)-N-(2,4-difluorophenyl)hydrazinecarbothioamides:N-(2,4-difluorophenyl)-2-(4-(phenylsulfonyl)benzoyl)hydrazinecarbothioamide2-(4-(4-chlorophenylsulfonyl)benzoyl)-N-(2,4-difluorophenyl)hydrazinecarbothioamide2-(4-(4-bromophenylsulfonyl)benzoyl)-N-(2,4-difluorophenyl)hydrazinecarbothioamide

일반 설명2,4-Difluorophenyl isothiocyanate is a fluorinated building block. Its enthalpy of vaporization at boiling point (490.15K) has been reported to be 42.939kjoule/mol.