메틸4-이소시아나토벤조에이트98

23138-53-6

HCID 280454

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 23138-53-6
표준 SMILES: COC(=O)c1ccc(N=C=O)cc1
InChIKey: FQDDBYGPHUUTRN-UHFFFAOYSA-N
분자식: C9H7NO3
평균 분자량: 177.16 g/mol
단동위원소 질량: 177.04259309

이름 및 식별자

우선 이름: 23138-53-6
IUPAC: methyl 4-isocyanatobenzoate
현지명: 메틸4-이소시아나토벤조에이트98
영어명: Methyl 4-isocyanatobenzoate 98
분자식: C9H7NO3
분자량: 177.16

이름 및 동의어

Methyl 4-isocyanatobenzoate23138-53-6DTXSID30299687RefChem:267467DTXCID60250822627-644-0InChI=1/C9H7NO3/c1-13-9(12)7-2-4-8(5-3-7)10-6-11/h2-5H,1H4-Methoxycarbonyphenyl isocyanateBenzoic acid, 4-isocyanato-, methyl esterMFCD018636904-Isocyanatobenzoic acid methyl esterNSC132096

이름 더 보기

메틸4-이소시아나토벤조에이트98Methyl 4-isocyanatobenzoate 98methyl 4-isocyanatobenzoate(SALTDATA: FREE)

Methyl4-isocyanatobenzoatemethyl-4-isocyanatobenzoatemethyl 4-isocyanatobenzoate;METHYL 4-ISOCYANATOBENSCHEMBL4454144-carbomethoxy-phenylisocyanateMethyl 4-isocyanatobenzoate 98%Methyl 4-isocyanatobenzoate, 98%

데이터베이스 식별자

CAS: 23138-53-6
PubChem CID: 280454
DTXSID: DTXSID30299687
EC Number: 627-644-0
Nikkaji: J529.554H

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 55.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 225

물리화학적 성질

녹는점: 50 · 50-52 °C (lit.)
끓는 점: 122 · 122-124 °C(Press: 11 Torr)
밀도: 1.15 · 1.15±0.1 g/cm3(Predicted)
인화점: 230 °F · >230 °F
저장 조건: 2 · 2-8°C
InChI: 1S/C9H7NO3/c1-13-9(12)7-2-4-8(5-3-7)10-6-11/h2-5H,1H3
InChIKey: FQDDBYGPHUUTRN-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(cc1)N=C=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

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

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, 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 42 reports by companies from 5 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 3335
HS 번호: 2929100090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 22-26-36
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: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Methyl 4-isocyanatobenzoate may be used in the preparation of benzimidazole-1-carboxamide-[N-(4-methylbenzoate)] 2-methylcarbamate. This compound shows significant antitumor potency against the prostate cancer cells.

일반 설명Methyl 4-isocyanatobenzoate is an organic building block containing an isocyanate group.