(S)-(-)-2-ISOCYANATO-3-METHYLBUTYRICACID메틸에스테르

Methyl 2-isocyanato-3-methylbutanoate

HCID 2769431

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 30293-86-8
표준 SMILES: COC(=O)C(N=C=O)C(C)C
InChIKey: JCVZXXSBCISMLJ-UHFFFAOYSA-N
분자식: C7H11NO3
평균 분자량: 157.17 g/mol
단동위원소 질량: 157.07389321

이름 및 식별자

우선 이름: Methyl 2-isocyanato-3-methylbutanoate
IUPAC: methyl 2-isocyanato-3-methylbutanoate
현지명: (S)-(-)-2-ISOCYANATO-3-METHYLBUTYRICACID메틸에스테르
영어명: (S)-(-)-2-Isocyanato-3-methylbutyric acid methyl ester
분자식: C7H11NO3
분자량: 157.17

이름 및 동의어

methyl 2-isocyanato-3-methylbutanoate81428-12-82-Isocyanato-3-Methyl-Butyric Acid Methyl Estermethyl N-(oxomethylene)valinatemethyl (2S)-2-isocyanato-3-methyl-butanoateMethyl 2-isocyanato-3-methyl-butanoateSCHEMBL1439238DTXSID00952656methyl N-(oxomethylidene)valinateALBB-007564AKOS0051717322-Isocyanato-3-Methyl-ButyricAcidMethylEster

이름 더 보기

(S)-(-)-2-ISOCYANATO-3-METHYLBUTYRICACID메틸에스테르METHYL (S)-(-)-2-ISOCYANATO-3-METHYLBUTYRATE)-2-isocyanato-3-methylbutyrateMETHYL (S)-(-)-2-ISOCYANATOISOVALERATEMethyl (S)-2-Isocyanato-3-methylbutanoatemethyl (2S)-2-isocyanato-3-methylbutanoateMethyl(S)-(-)-2-Isocyanato-3-methylbutyrate>Methyl (S)-(-)-2-isocyanato-3-methylbutyrate 99%Methyl (S)-(-)-2-Isocyanato-3-methylbutyrate

EN300-14585712-isocyanato-3-methyl-butyric acid methyl ester, AldrichCPR

데이터베이스 식별자

CAS: 30293-86-8
PubChem CID: 2769431
DTXSID: DTXSID00952656
EC Number: 624-876-4

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 55.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 11
형식 전하: 0
복잡도: 182

물리화학적 성질

끓는 점: 75 °C0.04 · 75 °C0.04 mm Hg(lit.)
밀도: 1.053 g/mL · 1.053 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.428(lit.)
인화점: 172 °F · 172 °F
물리적 상태: 투명한 액체
색상: 무색 내지 거의 무색
InChI: 1S/C7H11NO3/c1-5(2)6(8-4-9)7(10)11-3/h5-6H,1-3H3/t6-/m0/s1
InChIKey: JCVZXXSBCISMLJ-LURJTMIESA-N
SMILES: COC(=O)[C@@H](N=C=O)C(C)C

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

P261, P264, P264+P265, P270, P271, 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
ridadr: UN 2206 6.1/PG 3
HS 번호: 2929.10.8090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 23-26-36
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects