N-(tert-ブチルオキシカルボニル)-4-クロロアニリン

tert-butyl N-(4-chlorophenyl)carbamate

HCID 546372

基本情報

CAS
18437-66-6
標準SMILES
CC(C)(C)OC(=O)Nc1ccc(Cl)cc1
InChIKey
VFEHOBXXLPHSOI-UHFFFAOYSA-N
分子式
C11H14ClNO2
平均分子量
227.69 g/mol
単同位体質量
227.0713064

名称と識別子

優先名称
tert-butyl N-(4-chlorophenyl)carbamate
IUPAC
tert-butyl N-(4-chlorophenyl)carbamate
現地名
N-(tert-ブチルオキシカルボニル)-4-クロロアニリン
英語名
4-Chloro-(N-Boc)aniline 97
分子式
C11H14ClNO2
分子量
227.69

名称と別名

tert-butyl N-(4-chlorophenyl)carbamateRefChem:896130674-120-218437-66-6tert-Butyl (4-chlorophenyl)carbamaten-boc-4-chloroanilinetert-Butyl 4-chlorophenylcarbamate4-Chloro-(N-Boc)anilineMFCD00816772N-tert-Butoxycarbonyl-4-chloroanilinetert-butyl4-chlorophenylcarbamatetert-Butyl(4-chlorophenyl)carbamate
名称をさらに表示
N-(tert-ブチルオキシカルボニル)-4-クロロアニリンN-(4-クロロフェニル)カルバミド酸tert-ブチル1-(tert-ブトキシカルボニルアミノ)-4-クロロベンゼン1-クロロ-4-(tert-ブトキシカルボニルアミノ)ベンゼン4-クロロフェニルカルバミド酸tert-ブチル(4-クロロフェニル)カルバミド酸tert-ブチルN-(tert-ブトキシカルボニル)-4-クロロアニリンN-(4-クロロフェニル)カルバミン酸TERT-ブチル4-クロロ-(N-BOC)アニリン4-Chloro-(NN-Boc)anilineert-butylN-(4-chlorophenyl)carbamate
4-Chloro-N-Boc-anilineMaybridge1_008229SCHEMBL1972544-Chloro-(N-Boc)Aniline 97HMS564O01DTXSID90338102tert-butyl-4-chlorophenylcarbamate4-Chloro-(N-Boc)aniline, 97%

データベース識別子

CAS
18437-66-6
PubChem CID
546372
DTXSID
DTXSID90338102
EC Number
674-120-2
Nikkaji
J432.129D

物性

構造計算による物性

XLogP
3.6
極性表面積
38.3 Ų
水素結合供与体数
1
水素結合受容体数
2
回転可能結合数
3
重原子数
15

物理化学的性質

融点
102 · 102-106 °C (lit.)
沸点
265.2 · 265.2±23.0 °C(Predicted)
比重(密度)
1.195 · 1.195±0.06 g/cm3(Predicted)
貯蔵温度
Store at room temperature
外見
結晶性粉末
酸解離定数(Pka)
12.99 · 12.99±0.70(Predicted)

安全と法規制

GHS分類

GHS Classification · 6 件

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.

危険有害性情報

Regulatory InformationStatus: Active Update: 29-11-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27231
Hazard Classes and CategoriesAcute Tox. 4 (50%);Acute Tox. 4 (50%);Skin Irrit. 2 (50%);Eye Irrit. 2 (50%);Acute Tox. 4 (50%);STOT SE 3 (50%)

法規制情報

Regulatory InformationStatus: Active Update: 29-11-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27231

安全データ

wgk
3
hs_code
29242998
safety_code
22-24/25
ストレージクラス
13 - Non Combustible Solids

化学と産業

応用分野

使用4-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

サプライヤー59 社

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
毕佳索(上海毕得医药科技股份有限公司)400-6005915 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]

関連反応

19 件

化合物ノート

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