벤질이소시아네이트

Benzyl isocyanate

HCID 76639CAS 25550-57-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C=NCc1ccccc1
InChIKey: YDNLNVZZTACNJX-UHFFFAOYSA-N
분자식: C8H7NO
평균 분자량: 133.15 g/mol
단동위원소 질량: 133.05276384

이름 및 식별자

우선 이름: Benzyl isocyanate
IUPAC: isocyanatomethylbenzene
현지명: 벤질이소시아네이트
영어명: Benzyl isocyanate
분자식: C8H7NO
분자량: 133.15

이름 및 동의어

Benzyl isocyanate3173-56-6Benzene, (isocyanatomethyl)-8I2LI357GQEINECS 221-640-9NSC-118415DTXSID40863116NSC 118415RefChem:566757DTXCID30811782221-640-9(Isocyanatomethyl)benzene

이름 더 보기

벤질아이소시안산벤질이소시아네이트벤질 아이소시안산Benzyl isocyateBenzylIsocyanate>Benzylisocyanate,98%Benzyl isocyanate 98%Benzyl isocyanate, 99+%Isocyanatomethyl-benzene(isocyanatomethyl)-benzen

Isocyanatomethylbenzene1-(isocyanatomethyl)benzeneBenzylisocyanateMFCD00009701phenylmethanisocyanate25550-57-6Isocyanic Acid Benzyl Esterphenylmethyl isocyanate

데이터베이스 식별자

CAS: 25550-57-6、3173-56-6
PubChem CID: 76639
DTXSID: DTXSID40863116
UNII: 8I2LI357GQ
EC Number: 221-640-9
Nikkaji: J30.187F

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 29.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 10
형식 전하: 0
복잡도: 132

실험 및 물리화학적 성질

SpringerMaterials PropertiesBoiling point

물리화학적 성질

녹는점: 259 · 259-261 °C(Solv: acetic acid (64-19-7))
끓는 점: 101 · 101-104 °C/33 mmHg (lit.)
밀도: 1.078 g/mL · 1.078 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.526(lit.)
인화점: 113 °F · 113 °F
저장 조건: 2 · Inert atmosphere,2-8°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 액체
색상: 무색투명~미황색
수용성: 물로 가수분해됩니다.
BRN: 636508 · 636508
InChI: 1S/C8H7NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKey: YDNLNVZZTACNJX-UHFFFAOYSA-N
SMILES: O=C=NCc1ccccc1
NIST: Benzyl isocyanate(3173-56-6)

화학적 성질

CLEAR COLOURLESS TO FAINTLY YELLOW LIQUID

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

안전 데이터

wgk: 3
ridadr: UN 3080 6.1/PG 2
HS 번호: 29291090
risk_code: 10-36/37/38-42/43-23/24/25
hazard_code: Xn,T
safety_code: 23-26-36/37-36/37/39-16
포장분류: II
위험 등급: 6.1
F 고인화성물질: 10-21
Hazard Classifications: Flam. Liq. 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야 · 3건

출처benzyl isocyanate is a natural product found in Simicratea welwitschii with data available.

용도Benzyl isocyanate, is used as a protected ammonia equivalent in the stereo selective ring-opening of chiral 2,3-epoxy alcohols (from Sharpless asymmetric epoxidation). The key step in the sequence involves intramolecular cyclization of the carbamate intermediate. It is also used in a multicomponent, stereospecific synthesis of 1,3-oxazinane-2,4-diones employing an Al-salph complex.

일반 설명Benzyl isocyanate inhibits the formation of benzo[a]pyrene (BP)-DNA adduct and posses chemopreventive properties.