메틸4-클로로-3-니트로벤조에이트

Methyl 4-chloro-3-nitrobenzoate

HCID 735797CAS 14719-83-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: XRTKWPWDSUNLHS-UHFFFAOYSA-N
분자식: C8H6ClNO4
평균 분자량: 215.59 g/mol
단동위원소 질량: 214.9985354

이름 및 식별자

우선 이름: Methyl 4-chloro-3-nitrobenzoate
IUPAC: methyl 4-chloro-3-nitrobenzoate
현지명: 메틸4-클로로-3-니트로벤조에이트
영어명: Methyl 4-chloro-3-nitrobenzoate
분자식: C8H6ClNO4
분자량: 215.59

이름 및 동의어

Methyl 4-chloro-3-nitrobenzoate14719-83-6XRTKWPWDSUNLHS-UHFFFAOYSA-DTXSID40352833RefChem:816342DTXCID10303897620-525-4InChI=1/C8H6ClNO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,1H3Methyl 4-chloro-3-nitrobenzate4-Chloro-3-nitrobenzoic Acid Methyl EsterBenzoic acid, 4-chloro-3-nitro-, methyl esterMFCD00016989

이름 더 보기

메틸4-클로로-3-니트로벤조에이트BUTTPARK 97\04-24RARECHEM AL BF 0170Methyl 4-chloro-3-niOTAVA-BB BB0128620049Nintedanib impurities7METHYL-3-NITRO-4-CHLOROBENZOATE

Methyl 3-nitro-4-chlorobenzoatemethyl 4-chloro-3-nitro-benzoateNintedanib Impurity 37Intedanib Impurity 2H6A9MD9VBKSCHEMBL51755Methyl4-chloro-3-nitrobenzateCHEMBL5564706

데이터베이스 식별자

CAS: 14719-83-6
PubChem CID: 735797
DTXSID: DTXSID40352833
ChEMBL: CHEMBL5564706
UNII: H6A9MD9VBK
EC Number: 620-525-4
Nikkaji: J47.497E

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 72.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 240

물리화학적 성질

녹는점: 80 °C · 80 °C
끓는 점: 313.2 · 313.2±22.0 °C(Predicted)
밀도: 1.522 · 1.5220
굴절률: 1.6 · 1.6000 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
색상: White to Light yellow to Green
수용성: 물에 용해됩니다.
BRN: 1643729 · 1643729
InChI: InChI=1S/C8H6ClNO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,1H3
InChIKey: XRTKWPWDSUNLHS-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(Cl)C([N+]([O-])=O)=C1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (85.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (17%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (17%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (14.9%): 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 47 reports by companies from 5 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.