(1R,2S)-(-)-TRANS-2-페닐-1-사이클로헥사놀

rel-(1R,2S)-2-Phenylcyclohexanol

HCID 102793CAS 2362-61-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O[C@@H]1CCCC[C@H]1c1ccccc1
InChIKey: AAIBYZBZXNWTPP-NWDGAFQWSA-N
분자식: C12H16O
평균 분자량: 176.25 g/mol
단동위원소 질량: 176.12011513

이름 및 식별자

우선 이름: rel-(1R,2S)-2-Phenylcyclohexanol
IUPAC: trans-(1R,2S)-2-phenylcyclohexan-1-ol
현지명: TRANS-2-페닐-1-사이클로헥사놀
영어명: trans-2-Phenyl-1-cyclohexanol
분자식: C12H16O
분자량: 176.26

이름 및 동의어

2362-61-02-Phenylcyclohexanol, trans-rel-(1R,2S)-2-phenylcyclohexanol452WZ637M8RefChem:1097980219-111-2trans-2-Phenyl-1-cyclohexanol(1R,2S)-2-phenylcyclohexanol98919-68-7trans-2-Phenylcyclohexanol(1R,2S)-2-phenylcyclohexan-1-ol(1R,2S)-(-)-trans-2-Phenyl-1-cyclohexanol

이름 더 보기

TRANS-2-페닐-1-사이클로헥사놀Phenylcyclohexanolcis-freeTRANS-2-PHENYL-CYCLOHEXANOL2-PHENYL-CYCLOHEXANOL(TRANS)rel-2α*-Phenylcyclohexane-1β*-olrel-(1α*)-2β*-Phenylcyclohexanol

Cyclohexanol, 2-phenyl-, (1R,2S)-rel-(1R,2S)-2-Phenyl-1-cyclohexanolMFCD00003865MFCD00075488(-)-trans-2-phenylcyclohexanol(1R-Trans)-2-phenylcyclohexanolCyclohexanol, 2-phenyl-, trans-(+/-)-trans-2-phenylcyclohexanol

데이터베이스 식별자

CAS: 2362-61-0、98919-68-7
PubChem CID: 102793
DTXSID: DTXSID6022185
UNII: 452WZ637M8、O5411L8484
EC Number: 219-111-2
Nikkaji: J209.407J

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 149

물리화학적 성질

녹는점: 53 · 53-55 °C(lit.)
끓는 점: 152 · 152-155 °C16 mm Hg(lit.)
밀도: 0.9452 · 0.9452 (rough estimate)
굴절률: 1.5091 · 1.5091 (estimate)
인화점: 230 °F · >230 °F
산도 계수 (pKa): 15.05 · 15.05±0.40(Predicted)
물리적 상태: powder to crystal
색상: 흰색에서 거의 흰색
BRN: 3198908 · 3198908

안전 및 규제

안전 데이터

wgk: 3
ridadr: 2811
HS 번호: 2906290090
safety_code: 22-24/25
포장분류: I
위험 등급: 6.1(a)

화학 및 산업

응용 분야

용도trans-2-Phenyl-1-cyclohexanol was used as a chiral derivatizing reagent to determine absolute configuration of α-chiral carboxylic acids by 1H NMR. Also, it was used for studying QSARs for baseline toxicity.