Benzyl carbamate (HCID 12136)

이름 및 식별자

우선 이름: Benzyl carbamate
IUPAC: benzyl carbamate
영어명: Benzyl carbamate
분자식: C8H9NO2
분자량: 151.16

이름 및 동의어

BENZYL CARBAMATE621-84-1Carbamic acid, phenylmethyl esterCarbamic acid benzyl esterBenzylcarbamateCCRIS 5070AI3-52524EINECS 210-710-4NSC 25317DTXSID00211159UNII-7890Q001S7NSC-25317

이름 더 보기

Z-NH2CARBAMO-BenzylcarbamateBenzyl aminoformateN-CARBOBENZOXY-AMIDEZ-AMIDEBenzyl urethane

PHENYLMETHYL CARBAMATE7890Q001S7RefChem:118862DTXCID50133650210-710-4InChI=1/C8H9NO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10PUJDIJCNWFYVJX-UHFFFAOYSA-NCarbamyl Benzyl Ester

데이터베이스 식별자

CAS: 621-84-1
PubChem CID: 12136
DTXSID: DTXSID00211159
ChEMBL: CHEMBL2259788
UNII: 7890Q001S7
EC Number: 210-710-4
Nikkaji: J95.774G

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 52.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 11
형식 전하: 0
복잡도: 130

물리화학적 성질

녹는점: 86 · 86-89 °C (lit.)
끓는 점: 273.17 °C · 273.17°C (rough estimate)
밀도: 1.2023 · 1.2023 (rough estimate)
굴절률: 1.581 · 1.5810 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 분말 또는 플레이크
산도 계수 (pKa): 13.42 · 13.42±0.50(Predicted)
색상: 미색부터 밝은 베이지까지
수용성: 68.02 g/L · 68.02g/L(37℃)
BRN: 1865635 · 1865635
InChI: InChI=1S/C8H9NO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
InChIKey: PUJDIJCNWFYVJX-UHFFFAOYSA-N
SMILES: C(OCC1=CC=CC=C1)(=O)N
NIST: Carbamic acid, benzyl ester(621-84-1)

화학적 성질

Off-white to light beige powder or flakes, melting point 87-89 ℃. Insoluble in water, soluble in organic solvents such as benzene.

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

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

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (50%)

안전 데이터

wgk: 3
HS 번호: 29242995
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 22-24/25-36-26
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Benzyl carbamate is a reagent used for the nucleophilic introduction of an amino-protected group, Benzyl carbamates can be considered as a benzyloxycarbonyl (otherwise known as carbobenzyloxy, Cbz or Z) protecting group for amino groups. It was introduced as a versatile alternative to the ethoxy carbamate group in peptide synthesis.

제조 방법 · 1건

Benzyl carbamate is prepared by reacting benzyl chloroformate with ammonia. Benzyl chloroformate was slowly added to 5 times the volume of cold ammonia water (relative density 0.90) under vigorous stirring, the reaction mixture was placed at room temperature for 30 minutes, the precipitate was filtered out, washed with water and dried to obtain the finished product of benzyl carbamate.