4-(메톡시카르보닐)-3-메틸벤조산

4-(Methoxycarbonyl)-3-methylbenzoic acid

HCID 18673003CAS 116934-87-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1ccc(C(=O)O)cc1C
InChIKey: HFCRSABBNBNZNG-UHFFFAOYSA-N
분자식: C10H10O4
평균 분자량: 194.18 g/mol
단동위원소 질량: 194.0579088

이름 및 식별자

우선 이름: 4-(Methoxycarbonyl)-3-methylbenzoic acid
IUPAC: 4-methoxycarbonyl-3-methylbenzoic acid
현지명: 4-(메톡시카르보닐)-3-메틸벤조산
영어명: 4-(Methoxycarbonyl)-3-Methylbenzoic acid
분자식: C10H10O4
분자량: 194.18

이름 및 동의어

4-(methoxycarbonyl)-3-methylbenzoic acid116934-87-3RefChem:516250890-106-02-Methyl-terephthalic acid 1-methyl esterMFCD176765404-methoxycarbonyl-3-methylbenzoic acid4-Methoxycarbonyl-3-methyl-benzoicacid4-methoxycarbonyl-3-methyl-benzoic acidSCHEMBL10181132-methylbenzene-1,4-dicarboxylic acid 1-methyl esterSB30976

이름 더 보기

4-(메톡시카르보닐)-3-메틸벤조산4-Methoxycarbonyl-3-methyl-benzoicacid - [B69978]1,4-Benzenedicarboxylic acid, 2-methyl-, 1-methyl ester

SY2358062-Methyl-1,4-benzenedicarboxylic acid 1-methyl esterHFCRSABBNBNZNG-UHFFFAOYSA-NREA93487AKOS0158908644-(methoxycarbonyl)-3-methylbenzoicacid2-methyl-terephthalic acid 1-methylesterBS-18916

데이터베이스 식별자

CAS: 116934-87-3
PubChem CID: 18673003
EC Number: 890-106-0
Nikkaji: J1.280.090H

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 63.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 14
형식 전하: 0
복잡도: 236

물리화학적 성질

끓는 점: 333.2 · 333.2±30.0 °C(Predicted)
밀도: 1.243 · 1.243±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 3.84 · 3.84±0.10(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): 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]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 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.