(R)-2-Methyl-CBS-oxazaborolidine

HCID 9838490CAS 112022-83-0

기본 정보

표준 SMILES: CB1OC(c2ccccc2)(c2ccccc2)[C@H]2CCCN12
InChIKey: VMKAFJQFKBASMU-QGZVFWFLSA-N
분자식: C18H20BNO
평균 분자량: 277.2 g/mol
단동위원소 질량: 277.16379466

이름 및 식별자

우선 이름: (R)-2-Methyl-CBS-oxazaborolidine
IUPAC: (3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
영어명: (R)-3,3-Diphenyl-1-methylpyrrolidino[1,2-c]-1,3,2-oxazaborole
분자식: C18H20BNO
분자량: 277.17

이름 및 동의어

112022-83-0(R)-2-Methyl-CBS-oxazaborolidineRefChem:70244(R)-1-methyl-3,3-diphenylhexahydropyrrolo[1,2-c][1,3,2]oxazaborole(R)-(+)-2-Methyl-CBS-oxazaborolidine(R)-5,5-Diphenyl-2-methyl-3,4-propano-1,3,2-oxazaborolidineMFCD00078440(3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole(R)-Tetrahydro-1-methyl-3,3-diphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole(R)-METHYL-CBS(R)-Methyl oxazaborolidine 1M in toluene(R)-(+)-2-Methyl-CBS-oxazaborolidine (1 M in Toluene)

이름 더 보기

(R)-ME CBS(R)-METHYL OXAZABOROLIDINE(r)-(+)-2-methyl-cbs-oxazaborolidine solutionidine(R)-Me-CBS Catalyst(R)-Tetrahydro-1-methyl-3,3-diphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole, 0.9-1.1M in toluene [(R)-Methyloxazaborolidine]

D5911(R)-1-methyl-3,3-diphenyltetrahydro-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole(R)-3,3-Diphenyl-1-methyltetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaboroleC18H20BNO(R)-1-methyl-3,3-diphenyltetrahydro-3H-pyrrolo[1,2-c] [1,3,2] oxazaborole(R)-1-methyl-3,3-diphenyltetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaborole(R)-3,3-Diphenyl-1-methyltetrahydro-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaboroleCorey's catalyst

데이터베이스 식별자

CAS: 112022-83-0
PubChem CID: 9838490
DTXSID: DTXSID40920652
UNII: 4WZ68942D5
EC Number: 443-530-1、601-151-0
Nikkaji: J382.975H

물성

구조 계산 물성

극성 표면적: 12.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 21
형식 전하: 0
복잡도: 344

물리화학적 성질

녹는점: 85 · 85-95 °C(lit.)
끓는 점: 111 °C · 111 °C
밀도: 0.95 g/mL · 0.95 g/mL at 25 °C
굴절률: 68 ° · 68 ° (C=1, MeOH)
인화점: 40 °F · 40 °F
저장 조건: room temp
용해도: 클로로포름, 메탄올에 용해됨
물리적 상태: 액체
산도 계수 (pKa): 1.02 · 1.02±0.40(Predicted)
색상: 호박색에 무색
수용성: 물에 섞이거나 혼합하기 어렵지 않습니다.
BRN: 9059874 · 9059874
InChI: 1S/C18H20BNO/c1-19-20-14-8-13-17(20)18(21-19,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,17H,8,13-14H2,1H3/t17-/m1/s1
InChIKey: VMKAFJQFKBASMU-QGZVFWFLSA-N
SMILES: [H][C@]12CCCN1B(C)OC2(c3ccccc3)c4ccccc4

화학적 성질

white to light yellow crystal powde

안전 및 규제

GHS 분류

GHS Classification · 6건

Danger

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

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 105 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

This chemical does not meet GHS hazard criteria for 18.2% (2 of 11) of reports.

Danger

유해성 정보

Hazard Classes and Categories · 2건

Acute Tox. 4 (100%)

Acute Tox. 4 (27.3%)

안전 데이터

wgk: 3
ridadr: UN 1294 3/PG 2
HS 번호: 29319090
risk_code: 11-38-48/20-63-65-67-36/37-19-40
hazard_code: F,Xn,Xi
safety_code: 36/37-62-33-29-16-2-26
포장분류: II
위험 등급: 3
F 고인화성물질: 10
Hazard Classifications: Aquatic Chronic 3Asp. Tox. 1Eye Dam. 1Flam. Liq. 2Repr. 2Skin Irrit. 2STOT RE 2STOT SE 3
스토리지 클래스: 3 - Flammable liquids