Methyl (R)-(+)-2-isocyanato-3-phenylpropionate

HCID 6558897

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 361456-36-2
표준 SMILES: COC(=O)[C@@H](Cc1ccccc1)N=C=O
InChIKey: JOTMMIYKEOOTNZ-SNVBAGLBSA-N
분자식: C11H11NO3
평균 분자량: 205.21 g/mol
단동위원소 질량: 205.07389321

이름 및 식별자

우선 이름: Methyl (R)-(+)-2-isocyanato-3-phenylpropionate
IUPAC: methyl (2R)-2-isocyanato-3-phenylpropanoate
영어명: METHYL (R)-(+)-ISOCYANATO-3-PHENYLPROPI&
분자식: C11H11NO3
분자량: 205.21

이름 및 동의어

361456-36-2Methyl (R)-(+)-2-isocyanato-3-phenylpropionateDTXSID60424925RefChem:353163DTXCID90375759methyl (2R)-2-isocyanato-3-phenylpropanoateMethyl (R)-2-isocyanato-3-phenylpropanoatestarbld0001705SCHEMBL5399978JOTMMIYKEOOTNZ-SNVBAGLBSA-NMethyl 2(S)-isocyanato-3-phenylpropanoateMethyl N-(oxomethylidene)-D-phenylalaninate

이름 더 보기

Benzenepropanoic acid, α-isocyanato-, methyl ester, (αR)-

(R)-2-isocyanato-3-phenyl-propionic acid methyl esterMethyl (R)-(+)-2-isocyanato-3-phenylpropionate, 97%

데이터베이스 식별자

CAS: 361456-36-2
PubChem CID: 6558897
DTXSID: DTXSID60424925
EC Number: 689-561-6

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 55.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 15
형식 전하: 0
복잡도: 253

물리화학적 성질

끓는 점: 256 · 256-257 °C/760 mmHg(lit.)
밀도: 1.159 g/mL · 1.159 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D >1.159(lit.)
인화점: 47 °C · 47 °C

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, 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.