Methyl 3,5-dimethyl-4-nitrobenzoate

HCID 22998442

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 3277-04-1
표준 SMILES: COC(=O)c1cc(C)c([N+](=O)[O-])c(C)c1
InChIKey: IQUHJQRBKOPNQC-UHFFFAOYSA-N
분자식: C10H11NO4
평균 분자량: 209.2 g/mol
단동위원소 질량: 209.06880783

이름 및 식별자

우선 이름: Methyl 3,5-dimethyl-4-nitrobenzoate
IUPAC: methyl 3,5-dimethyl-4-nitrobenzoate
영어명: Methyl 3,5-dimethyl-4-nitrobenzoate
분자식: C10H11NO4
분자량: 209.2

이름 및 동의어

Methyl 3,5-dimethyl-4-nitrobenzoate3277-04-1RefChem:814679899-036-5MFCD23378859methyl 3,5-dimethyl-4-nitro-benzoateSCHEMBL6963428IQUHJQRBKOPNQC-UHFFFAOYSA-NMethyl3,5-dimethyl-4-nitrobenzoate4-Carbomethoxy-2,6-dimethylnitrobenzeneMethyl 3,5-dimethyl-4-nitrobenzoate, 95%Benzoic acid, 3,5-dimethyl-4-nitro-, methyl ester

데이터베이스 식별자

CAS: 3277-04-1
PubChem CID: 22998442
EC Number: 899-036-5
Nikkaji: J1.102.019D

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 72.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 249

물리화학적 성질

끓는 점: 333.9 · 333.9±30.0 °C(Predicted)
밀도: 1.218 · 1.218±0.06 g/cm3(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)

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