TERT-부틸-N-메틸카르바메이트

tert-Butyl methylcarbamate

HCID 527635CAS 16066-84-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CNC(=O)OC(C)(C)C
InChIKey: JHLVEBNWCCKSGY-UHFFFAOYSA-N
분자식: C6H13NO2
평균 분자량: 131.17 g/mol
단동위원소 질량: 131.09462866

이름 및 식별자

우선 이름: tert-Butyl methylcarbamate
IUPAC: tert-butyl N-methylcarbamate
현지명: TERT-부틸-N-메틸카르바메이트
영어명: TERT-BUTYL-N-METHYLCARBAMATE
분자식: C6H13NO2
분자량: 131.17

이름 및 동의어

tert-Butyl methylcarbamate16066-84-5carbamic acid, methyl-, 1,1-dimethylethyl esterCarbamic acid, N-methyl, t-butyl esterDTXSID50335859Carbamic acid, methyl, tert-butyl esterCARBAMIC ACID,N-METHYL,TERT.BUTYL ESTERRefChem:188208DTXCID00286948InChI=1/C6H13NO2/c1-6(2,3)9-5(8)7-4/h1-4H3,(H,7,8JHLVEBNWCCKSGY-UHFFFAOYSA-Ntert-butyl N-methylcarbamate

이름 더 보기

TERT-부틸-N-메틸카르바메이트TERT-BUTYL-N-METHYLCARBert-ButylmethylcarbamateMethylamine, N-BOC protected(tert-Butoxycarbonyl)methylamineN-(tert-Butoxycarbonyl)methylamine1,1-Dimethylethyl N-methylcarbamate

tert-Butyl-N-methylcarbamateMethyl-carbamic acid tert-butyl esterMFCD08899404Carbamic acid, N-methyl-, 1,1-dimethylethyl ester(tert-Butoxycarbonyl)methylamine; Methylcarbamic Acid tert-butyl Ester;N-(tert-Butoxycarbonyl)methylamine; N-Methylcarbamic Acid tert-Butyl Ester;N-Boc-methanaminemethylcarbamic acid tert-butyl ester

데이터베이스 식별자

CAS: 16066-84-5
PubChem CID: 527635
DTXSID: DTXSID50335859
EC Number: 813-058-4
Nikkaji: J944.088G

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 38.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 9
형식 전하: 0
복잡도: 104

실험 및 물리화학적 성질

Kovats Retention Index · 2건

935

1392

물리화학적 성질

끓는 점: 176.6 · 176.6±8.0 °C(Predicted)
밀도: 0.937 · 0.937±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 에 용해됨DCM, 메탄올
물리적 상태: 기름
산도 계수 (pKa): 13.04 · 13.04±0.46(Predicted)
색상: 투명한
InChI: InChI=1S/C6H13NO2/c1-6(2,3)9-5(8)7-4/h1-4H3,(H,7,8)
InChIKey: JHLVEBNWCCKSGY-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)NC

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (25%)；Acute Tox. 4 (50%)；Acute Tox. 4 (50%)；Skin Irrit. 2 (75%)；Eye Irrit. 2A (75%)；Acute Tox. 4 (50%)；STOT SE 3 (75%)

안전 데이터

wgk: 3
HS 번호: 2924297099
risk_code: 25
hazard_code: T
safety_code: 45
Hazard Classifications: Acute Tox. 3 Oral
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects