4-Chloro-2-(trifluoromethyl)phenyl isocyanate

HCID 2733264CAS 16588-69-5

기본 정보

표준 SMILES: O=C=Nc1ccc(Cl)cc1C(F)(F)F
InChIKey: SBDPJLJFODHSFF-UHFFFAOYSA-N
분자식: C8H3ClF3NO
평균 분자량: 221.56 g/mol
단동위원소 질량: 220.9855259

이름 및 식별자

우선 이름: 4-Chloro-2-(trifluoromethyl)phenyl isocyanate
IUPAC: 4-chloro-1-isocyanato-2-(trifluoromethyl)benzene
영어명: 4-Chloro-2-(trifluoromethyl)phenyl isocyanate
분자식: C8H3ClF3NO
분자량: 221.56

이름 및 동의어

16588-69-54-Chloro-2-(trifluoromethyl)phenyl isocyanateDTXSID10369817RefChem:291474DTXCID20320853625-436-44-chloro-1-isocyanato-2-(trifluoromethyl)benzeneBenzene, 4-chloro-1-isocyanato-2-(trifluoromethyl)-4-Chloro-2-(trifluoromethyl)phenylisocyanateMFCD000138734-chloro-2-(trifluoromethyl)benzenisocyanate5-Chloro-2-isocyanatobenzotrifluoride

이름 더 보기

4-Chloro-2-(trifluoromethyl)phenylisocyanate97%4-Chloro-2-(trifluoromethyl)phenyl isocyanate,98%4-Chloro-2-(trifluoromethyl)phenyl isocyanate 97%

TIMTEC-BB SBB006655AS04327SCHEMBL162277SCHEMBL29648862ALBB-021304GEO-00822SBB006655AKOS009157858

데이터베이스 식별자

CAS: 16588-69-5
PubChem CID: 2733264
DTXSID: DTXSID10369817
EC Number: 625-436-4

물성

구조 계산 물성

XLogP: 4.2
극성 표면적: 29.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 249

물리화학적 성질

끓는 점: 64 · 64-64.5 °C0.5 mm Hg(lit.)
밀도: 1.467 g/mL · 1.467 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.501(lit.)
인화점: 202 °F · 202 °F
물리적 상태: 액체
색상: 투명 무색
BRN: 2214336 · 2214336

화학적 성질

clear colorless liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (90.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (11.6%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 3 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

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (90.7%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)；Resp. Sens. 1 (11.6%)；STOT SE 3 (100%)

안전 데이터

wgk: 3
ridadr: UN 2206 6.1/PG 3
HS 번호: 29291090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 7-26-27-37/39-45-36/37/39
포장분류: III
위험 등급: 6.1
위험 참고 사항: Harmful

화학 및 산업

응용 분야

용도4-Chloro-1-isocyanato-2-(trifluoromethyl)benzene is a reagent used in the synthesis of benzothiazole compounds targeting chemokine receptor 2 which ma be used in the treatment of antiinflammatory diseases.