rac-tert-butyl N-[(1r,4r)-4-formylcyclohexyl]carbamate

HCID 11020615

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 181308-57-6
표준 SMILES: CC(C)(C)OC(=O)NC1CCC(C=O)CC1
InChIKey: GPDBIGSFXXKWQR-UHFFFAOYSA-N
분자식: C12H21NO3
평균 분자량: 227.3 g/mol

이름 및 식별자

우선 이름: rac-tert-butyl N-[(1r,4r)-4-formylcyclohexyl]carbamate
IUPAC: tert-butyl N-(4-formylcyclohexyl)carbamate
영어명: (4-Formylcyclohexyl)-carbamic acid tert-butyl ester
분자식: C12H21NO3
분자량: 227.3

이름 및 동의어

181308-57-6304873-80-1Tert-butyl N-(4-formylcyclohexyl)carbamaterac-tert-butyl N-((1r,4r)-4-formylcyclohexyl)carbamaterac-tert-butyl N-[(1r,4r)-4-formylcyclohexyl]carbamateRefChem:875005869-344-4874-981-6181308-56-5TERT-BUTYL TRANS-4-FORMYLCYCLOHEXYLCARBAMATETERT-BUTYL CIS-4-FORMYLCYCLOHEXYLCARBAMATEtert-Butyl (4-formylcyclohexyl)carbamate

이름 더 보기

(4-Formylcyclohexyl)-carbamic acid tert-butyl ester4-(N-Hydroxycarbamimidoyl)-benzoic acid tert-butyl esterCarbamic acid, N-(4-formylcyclohexyl)-, 1,1-dimethylethyl esterN-Hydroxy-2-(3-trifluoromethyl-pyridin-2-ylsulfanyl)-acetamidine

trans-(4-Formyl-cyclohexyl)-carbamic acid tert-butyl estertert-Butyl (trans-4-formylcyclohexyl)carbamateMFCD03844598MFCD03844599tert-butyl ((1r,4r)-4-formylcyclohexyl)carbamateCarbamic acid, N-(cis-4-formylcyclohexyl)-, 1,1-dimethylethyl esterCarbamic acid, N-(trans-4-formylcyclohexyl)-, 1,1-dimethylethyl estertrans-N-Boc-4-formylcyclohexanamine

데이터베이스 식별자

CAS: 181308-57-6、304873-80-1
PubChem CID: 11020615
EC Number: 869-344-4、874-981-6

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 55.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 16
형식 전하: 0
복잡도: 249

물리화학적 성질

끓는 점: 339.5 · 339.5±31.0 °C(Predicted)
밀도: 1.04 · 1.04±0.1 g/cm3(Predicted)
저장 조건: -20 °C, · -20°C, stored under nitrogen
산도 계수 (pKa): 12.33 · 12.33±0.40(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]