메틸4-클로로-3,5-디니트로벤조에이트

Methyl 4-chloro-3,5-dinitrobenzoate

HCID 96161CAS 2552-45-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIKey: YJUFTUQWRBJBJN-UHFFFAOYSA-N
분자식: C8H5ClN2O6
평균 분자량: 260.59 g/mol
단동위원소 질량: 259.9836136

이름 및 식별자

우선 이름: Methyl 4-chloro-3,5-dinitrobenzoate
IUPAC: methyl 4-chloro-3,5-dinitrobenzoate
현지명: 메틸4-클로로-3,5-디니트로벤조에이트
영어명: Methyl 4-chloro-3,5-dinitrobenzoate
분자식: C8H5ClN2O6
분자량: 260.59

이름 및 동의어

Methyl 4-chloro-3,5-dinitrobenzoateRefChem:816330654-657-92552-45-6Benzoic acid, 4-chloro-3,5-dinitro-, methyl esterMethyl 4-chloro-3,5-dinitro-benzoateBenzoic acid,4-chloro-3,5-dinitro-, methyl esterNSC-569264-Chloro-3,5-dinitro-benzoic acid methyl esterNSC 56926NCIOpen2_002407SCHEMBL645817

이름 더 보기

메틸4-클로로-3,5-디니트로벤조에이트

92U5UH86LKDTXSID10180221NSC56926Metyl 4-chloro-3,5-dinitrobenzoateAKOS001581866methyl-4-chloro-3,5-dinitro-benzoateFM67720CS-0361862

데이터베이스 식별자

CAS: 2552-45-6
PubChem CID: 96161
DTXSID: DTXSID10180221
UNII: 92U5UH86LK
EC Number: 654-657-9
Nikkaji: J379.535G

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 118 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 2
무거운 원자 수: 17
형식 전하: 0
복잡도: 314

물리화학적 성질

녹는점: 106 · 106-107 °C(Solv: methanol (67-56-1))
끓는 점: 381.4 · 381.4±37.0 °C(Predicted)
밀도: 1.599 · 1.599±0.06 g/cm3(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.；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.