alpha-Methylbenzyl isocyanate (HCID 85760)

개요

RN given refers to parent cpd

이름 및 식별자

우선 이름: alpha-Methylbenzyl isocyanate
IUPAC: 1-isocyanatoethylbenzene
영어명: (S)-(-)-1-Phenylethyl isocyanate
분자식: C9H9NO
분자량: 147.17

이름 및 동의어

1837-73-6alpha-Methylbenzyl isocyanateRefChem:915554(1-Isocyanatoethyl)benzene1-isocyanatoethylbenzeneBenzene, (1-isocyanatoethyl)-(1-Isocyanato-ethyl)-benzeneMFCD06739387R-(+)-alpha-Methylbenzyl isocyanate(s)-(1-isocyanatoethyl)benzeneBenzene,(1-isocyanatoethyl)-EINECS 251-485-2

이름 더 보기

(S)-(-)-A-METHYLBENZYL ISOCYANATE(S)-(-)-α(S)-(-)-α-MethyL(S)-(-)-α-Methylbenzyl Isocyanate(S) METHYL BENZYLISOCYANATE(S)-1-PHENYLETHYLISOCYANATE[(1S)-1-Isocyanatoethyl]benzene(S)-(-)-1-PHENYLETHYL ISOCYANATE

Methyl benzylisocyanate1-phenylethanisocyanate1-phenylethylisocyanatealpha-methylbenzylisocyanateIsocyanic Acid-(R)-(+)-a-Methylbenzyl EsterSCHEMBL6583SCHEMBL3591778SCHEMBL3593469

데이터베이스 식별자

CAS: 14649-03-7、1837-73-6、33375-06-3
PubChem CID: 85760
Nikkaji: J406.004K

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 29.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 155

물리화학적 성질

녹는점: 65 °C · 65 °C
끓는 점: 55 · 55-56 °C2.5 mm Hg(lit.)
밀도: 1.045 g/mL · 1.045 g/mL at 20 °C(lit.)
굴절률: 20 · n20/D 1.5145(lit.)
인화점: 150 °F · 150 °F
저장 조건: 2 · 2-8°C
물리적 상태: 액체
색상: 무색~담황색 투명
수용성: 분해
BRN: 4230972 · 4230972
InChI: 1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m0/s1
InChIKey: JJSCUXAFAJEQGB-QMMMGPOBSA-N
SMILES: C[C@H](N=C=O)c1ccccc1

화학적 성질

Colorless to light yellow liqui

안전 및 규제

안전 데이터

wgk: 3
ridadr: UN 2206 6.1/PG 2
HS 번호: 29291090
risk_code: 36/37/38-42-26-23
hazard_code: Xn,T+,T
safety_code: 23-26-36-45-24/25
포장분류: III
위험 등급: 6.1
F 고인화성물질: 3-10-21
Hazard Classifications: Acute Tox. 2 InhalationAquatic Chronic 3Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

화학 및 산업

응용 분야

용도(S)-(-)-1-Phenylethyl isocyanate act by inhibition of cell proliferation and induction of apoptosis. It helps to prevent lung cancer and esophageal cancer. It is a fine chemical intermediate.

일반 설명(S)-(-)-α-Methylbenzyl isocyanate is a commonly used chiral derivatizing agent for the resolution of enantiomers.