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기본 정보
- CAS
14649-03-7- 표준 SMILES
C[C@H](N=C=O)c1ccccc1- InChIKey
JJSCUXAFAJEQGB-QMMMGPOBSA-N- 분자식
- C9H9NO
- 평균 분자량
- 147.17 g/mol
- 단동위원소 질량
- 147.06841391
이름 및 식별자
- 우선 이름
- (S)-(-)-1-Phenylethyl isocyanate
- IUPAC
- [(1S)-1-isocyanatoethyl]benzene
- 영어명
- (S)-(-)-1-Phenylethyl isocyanate
- 분자식
- C9H9NO
- 분자량
- 147.17
이름 및 동의어
(S)-(-)-1-Phenylethyl isocyanateBenzene, [(1S)-1-isocyanatoethyl]-Benzene, ((1S)-1-isocyanatoethyl)-RefChem:40766614649-03-7[(1S)-1-isocyanatoethyl]benzene(S)-(-)-alpha-Methylbenzyl isocyanate(S)-(-)-1-PhenylethylisocyanateMFCD00002036(S)-1-PHENYLETHYLISOCYANATE(1-Isocyanatoethyl)benzene #(S)-1-phenylethyl isocyanate
이름 더 보기
(S)-(-)-A-METHYLBENZYL ISOCYANATE(S)-(-)-α(S)-(-)-α-MethyL(S)-(-)-α-Methylbenzyl Isocyanate(S) METHYL BENZYLISOCYANATE
(S)-(-)-|A-Methylbenzyl isocyanate(s)-(1-isocyanatoethyl)benzene(S)-alpha-methylbenzyl isocyanate(S)-methyl benzylisocyanateSCHEMBL7980(S)-methyl benzyl isocyanate(S)-1-isocyanato-ethyl-benzene(S)-alpha-methylbenzylisocyanate
데이터베이스 식별자
- CAS
14649-03-7- PubChem CID
- 2724173
- DTXSID
DTXSID30932845- EC Number
- 238-698-6
- Nikkaji
- J63.266J
물성
구조 계산 물성보충 중
- XLogP
- 2.9
- 극성 표면적
- 29.4 Ų
- 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
- 98 °C/23 · 98 °C/23 mmHg
- 밀도
- 1.05 · 1.05
- 굴절률
- 1.51 · 1.51
- 인화점
- 65 °C · 65 °C
- 저장 조건
- 2 · 2-8°C
- 물리적 상태
- clear liquid
- 색상
- Colorless to Light yellow
- 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 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H302 (10.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H330 (87%): Fatal if inhaled [Danger Acute toxicity, inhalation]；H331 (10.9%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H334 (97.8%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 6 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
Regulatory Information(S)-(-)-1-Phenylethyl isocyanate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (10.9%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 2 (87%)；Acute Tox. 3 (10.9%)；Resp. Sens. 1 (97.8%)；STOT SE 3 (100%)
규제 정보
Regulatory Information(S)-(-)-1-Phenylethyl isocyanate: Does not have an individual approval but may be used under an appropriate group standard
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.
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