Benzoic acid, 4-amino-, 1,1-dimethylethyl ester

HCID 233272CAS 18144-47-3

기본 정보

표준 SMILES: CC(C)(C)OC(=O)c1ccc(N)cc1
InChIKey: KYORUZMJUKHKFS-UHFFFAOYSA-N
분자식: C11H15NO2
평균 분자량: 193.24 g/mol
단동위원소 질량: 193.11027872

이름 및 식별자

우선 이름: Benzoic acid, 4-amino-, 1,1-dimethylethyl ester
IUPAC: tert-butyl 4-aminobenzoate
영어명: tert-Butyl 4-aminobenzoate
분자식: C11H15NO2
분자량: 193.24

이름 및 동의어

Benzoic acid, 4-amino-, 1,1-dimethylethyl esterRefChem:565947629-537-4tert-Butyl 4-aminobenzoate18144-47-34-Aminobenzoic Acid tert-Butyl EsterTERT-BUTYL-4-AMINOBENZOATEMFCD00665790T-Butyl 4-aminobenzoate1,1-dimethylethyl 4-aminobenzoatetert-Butyl4-aminobenzoate4-Amino-benzoic acid tert-butyl ester

이름 더 보기

BUTTPARK 14\02-67tert-Butyl 4-aminobeert-butyl4-aminobenzoateTert-Butyl p-aMinobenzoatetert-butyl 4-azanylbenzoate4-(tert-Butoxycarbonyl)anilinetert-Butyl 4-Aminobenzoate >tert-butyl 4-aminobenzoate 98%

NSC31647t-butyl-4-aminobenzoate4-tert.butoxycarbonyl-anilinetert.-butyl 4-amino-benzoateSCHEMBL3801524-tert.butyloxycarbonyl-anilineDTXSID002834574-aminobenzoic acid t-butyl ester

데이터베이스 식별자

CAS: 18144-47-3
PubChem CID: 233272
DTXSID: DTXSID00283457
EC Number: 629-537-4
Nikkaji: J870.258F

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 52.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 14
형식 전하: 0
복잡도: 200

물리화학적 성질

녹는점: 108 · 108-110 °C
끓는 점: 322.4 · 322.4±15.0 °C(Predicted)
밀도: 1.078 · 1.078±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 2.43 · 2.43±0.10(Predicted)
색상: White to Light yellow to Light orange
BRN: 2803178 · 2803178
주요 응용: 펩타이드 합성
InChI: InChI=1S/C11H15NO2/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7H,12H2,1-3H3
InChIKey: KYORUZMJUKHKFS-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)C1=CC=C(N)C=C1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 43 reports by companies from 6 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

안전 데이터

wgk: 3
HS 번호: 29224999
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
F 고인화성물질: 10-34
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도tert-Butyl 4-aminobenzoate can be used to synthesise structural units for antifolate and a novel liver-targeted coupling of PSN-357, a glycogen phosphorylase inhibitor for the treatment of diabetes. It can also be used in the synthesis of tert-butyl 4-aminobenzoate n-substituted derivatives[1].