기본 정보
- 표준 SMILES
CC(C)(C)OC(=O)Nc1ccc(Cl)cc1- InChIKey
VFEHOBXXLPHSOI-UHFFFAOYSA-N- 분자식
- C11H14ClNO2
- 평균 분자량
- 227.69 g/mol
- 단동위원소 질량
- 227.0713064
이름 및 식별자
- 우선 이름
- tert-butyl N-(4-chlorophenyl)carbamate
- IUPAC
- tert-butyl N-(4-chlorophenyl)carbamate
- 영어명
- 4-Chloro-(N-Boc)aniline 97
- 분자식
- C11H14ClNO2
- 분자량
- 227.69
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
18437-66-6- PubChem CID
- 546372
- DTXSID
DTXSID90338102- EC Number
- 674-120-2
- Nikkaji
- J432.129D
물성
구조 계산 물성
- XLogP
- 3.6
- 극성 표면적
- 38.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 217
물리화학적 성질
- 녹는점
- 102 · 102-106 °C (lit.)
- 끓는 점
- 265.2 · 265.2±23.0 °C(Predicted)
- 밀도
- 1.195 · 1.195±0.06 g/cm3(Predicted)
- 저장 조건
- Store at room temperature
- 물리적 상태
- 결정성 분말
- 산도 계수 (pKa)
- 12.99 · 12.99±0.70(Predicted)
- 색상
- 하얀색
- InChI
- 1S/C11H14ClNO2/c1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9/h4-7H,1-3H3,(H,13,14)
- InChIKey
- VFEHOBXXLPHSOI-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)Nc1ccc(Cl)cc1
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 2 reports by companies.;There is 1 notification provided by 1 of 2 reports by companies with hazard statement code(s).;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
규제 정보
안전 데이터
- wgk
- 3
- HS 번호
- 29242998
- safety_code
- 22-24/25
- 스토리지 클래스
- 13 - Non Combustible Solids
화학 및 산업
응용 분야
용도4-Chloro-(N-Boc)aniline may be used in the synthesis of:4-[[9–chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-amino] benzoic acid(MLN8054)5-(4-aminophenyl)-3H-1,2-dithiol-3-thione(E)(4(prop-1-en-1-yl)phenyl)carbamate
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
관련 반응
연결된 노트
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