기본 정보
- CAS
21752-35-2- 표준 SMILES
C[C@@H](NC(=O)c1ccccc1C(=O)O)c1ccccc1- InChIKey
VCFKXWGKKDZMPO-LLVKDONJSA-N- 분자식
- C16H15NO3
- 평균 분자량
- 269.29 g/mol
- 단동위원소 질량
- 269.10519334
이름 및 식별자
- 우선 이름
- (R)-o-(((1-phenylethyl)amino)carbonyl)benzoic acid
- IUPAC
- 2-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid
- 현지명
- (R)-(+)-N-(1-페닐에틸)프탈람산
- 영어명
- (R)-(+)-N-(1-Phenylethyl)phthalamic acid
- 분자식
- C16H15NO3
- 분자량
- 269.3
이름 및 동의어
21752-35-2DTXSID80176151Benzoic acid, 2-[[[(1R)-1-phenylethyl]amino]carbonyl]-EINECS 244-570-0(R)-o-(((1-Phenylethyl)amino)carbonyl)benzoic acid(R)-o-[[(1-phenylethyl)amino]carbonyl]benzoic acidBenzoic acid, 2-((((1R)-1-phenylethyl)amino)carbonyl)-RefChem:407434DTXCID9098642(+)-N-(alpha-Methylbenzyl)phthalic acid monoamideBenzoic acid, 2-(1R)-1-phenylethylaminocarbonyl-244-570-0
이름 더 보기
(R)-(+)-N-(1-페닐에틸)프탈람산-Methylbenzyl)phthalamic Acid(R)-(+)-N-(α(R)-(1-PHENYLETHYL)PHTHALAMIC ACID(R)(+)-ALPHA-PHENETHYLPHTHALAMIC ACID(R)-(+)-(1-PHENYLETHYL)PHTHALAMIC ACID(+)-N-(1-Phenylethyl)phthalic acid mon(r)-(+)-n-(α-methylbenzyl)phthalamic acid(R)-(+)-N-(α-Methylbenzyl)phthalamic Acid
(R)-2-((1-Phenylethyl)carbamoyl)benzoic acid(R)-(+)-N-(1-Phenylethyl)phthalamic acid2-{[(1r)-1-phenylethyl]carbamoyl}benzoic acid2-[[(1R)-1-phenylethyl]carbamoyl]benzoic acidMFCD00063050(R)-(+)-N-(alpha-Methylbenzyl)phthalamic acid(R)-(+)-(alpha-Methylbenzyl)phthalamic Acid(R)-2-((1-Phenylethyl)carbamoyl)benzoicacid
데이터베이스 식별자
- CAS
21752-35-2- PubChem CID
- 89038
- DTXSID
DTXSID80176151- EC Number
- 244-570-0
- Nikkaji
- J76.900B
물성
구조 계산 물성
- XLogP
- 2.6
- 극성 표면적
- 66.4 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 20
- 형식 전하
- 0
- 복잡도
- 350
물리화학적 성질
- 녹는점
- 128 · 128-130 °C
- 끓는 점
- 500.3 · 500.3±43.0 °C(Predicted)
- 밀도
- 1.222 · 1.222±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 메탄올에 용해됨
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 3.48 · 3.48±0.36(Predicted)
- 색상
- 흰색에서 거의 흰색
- BRN
- 5793588 · 5793588
- InChI
- 1S/C16H15NO3/c1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16(19)20/h2-11H,1H3,(H,17,18)(H,19,20)/t11-/m1/s1
- InChIKey
- VCFKXWGKKDZMPO-LLVKDONJSA-N
- SMILES
- C[C@@H](NC(=O)c1ccccc1C(O)=O)c2ccccc2
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationBenzoic acid, 2-(1R)-1-phenylethylaminocarbonyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- HS 번호
- 2924.29.7790
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도Acid for the resolution of amines.
상·하류 제품 정보
상류 원료
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