2-시아노메틸벤조산메틸에스테르

Methyl 2-(cyanomethyl)benzoate

HCID 588805

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 5597-04-6
표준 SMILES: COC(=O)c1ccccc1CC#N
InChIKey: CMADSXVGXNLKHA-UHFFFAOYSA-N
분자식: C10H9NO2
평균 분자량: 175.18 g/mol
단동위원소 질량: 175.06332853

이름 및 식별자

우선 이름: Methyl 2-(cyanomethyl)benzoate
IUPAC: methyl 2-(cyanomethyl)benzoate
현지명: 2-시아노메틸벤조산메틸에스테르
영어명: 2-CYANOMETHYLBENZOIC ACID METHYL ESTER
분자식: C10H9NO2
분자량: 175.18

이름 및 동의어

Methyl 2-(cyanomethyl)benzoate5597-04-6Benzoic acid, 2-(cyanomethyl)-, methyl estero-Toluic acid, .alpha.-cyano-, methyl esterDTXSID90971371Methyl ester of 2-cyanomethylbenzoic acidRefChem:157271DTXCID601398886o-Toluic acid, alpha-cyano-, methyl ester679-663-9CMADSXVGXNLKHA-UHFFFAOYSA-Nmethyl 2-cyanomethylbenzoate

이름 더 보기

2-시아노메틸벤조산메틸에스테르2- (cyanomethyl) Methyl benzoatecyanomethylbezoicacidmethylester2-CYANOMETHYLBENZOIC ACID METHYL ESTER 98+%

2-CYANOMETHYLBENZOIC ACID METHYL ESTER55970-40-62-(Cyanomethyl)benzoic Acid Methyl EsterMFCD016313042-CyanoMethyl-Benzoic Acid Methyl EsterMethyl2-(cyanomethyl)benzoatemethyl cyanomethylbenzoateSCHEMBL2427784

데이터베이스 식별자

CAS: 5597-04-6
PubChem CID: 588805
DTXSID: DTXSID90971371
EC Number: 679-663-9
Nikkaji: J144.606A

물성

구조 계산 물성

XLogP: 2
극성 표면적: 50.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 228

물리화학적 성질

녹는점: 49 °C · 49°C
끓는 점: 133 °C · 133 °C / 1.5mmHg
밀도: 1.141 · 1.141±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
색상: 흰색에서 밝은 노란색

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.