CAS 35092-89-8 Methyl hydrogen 2-nitroterephthalate (HCID 98592)

기본 정보

CAS: 35092-89-8
표준 SMILES: COC(=O)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey: MIIADZYPHVTLPR-UHFFFAOYSA-N
분자식: C9H7NO6
평균 분자량: 225.15 g/mol
단동위원소 질량: 225.02733694

이름 및 식별자

우선 이름: Methyl hydrogen 2-nitroterephthalate
IUPAC: 4-methoxycarbonyl-3-nitrobenzoic acid
영어명: 1-METHYL 2-NITROTEREPHTHALATE
분자식: C9H7NO6
분자량: 225.15

이름 및 동의어

Methyl hydrogen 2-nitroterephthalateEINECS 252-360-5EC 252-360-5NSC 151109RefChem:817782252-360-535092-89-84-(methoxycarbonyl)-3-nitrobenzoic acid1-Methyl 2-nitroterephthalate4-methoxycarbonyl-3-nitrobenzoic acid4-methoxycarbonyl-3-nitro-benzoic acid3-Nitro-4-carbomethoxybenzoic acid

이름 더 보기

1-Methyl-2-nitroterephtalate1-METHYL 2-NITROTEREPHTHALATE 97%2-Nitroterephthalsre-1-methylesterMethylhydrogen-2-nitroterephthalat1-Methyl 2-nitroterephthalate, 97%,

MFCD000245102-nitroterephthalic acid 1-methyl esterNSC151109SCHEMBL1618361-METHYL2-NITROTEREPHTHADTXSID30956526Methyl 2-nitro-4-carboxybenzoate4-Carbomethoxy-3-nitrobenzoic acid

데이터베이스 식별자

CAS: 35092-89-8
PubChem CID: 98592
DTXSID: DTXSID30956526
EC Number: 252-360-5
Nikkaji: J289.899C

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 109 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 3
무거운 원자 수: 16
형식 전하: 0
복잡도: 310

물리화학적 성질

녹는점: 176 · 176-178 °C (lit.)
끓는 점: 393.4 · 393.4±32.0 °C(Predicted)
밀도: 1.484 · 1.484±0.06 g/cm3(Predicted)
증기압: 0.001 Pa · 0.001Pa at 20℃
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 가루
산도 계수 (pKa): 3.09 · 3.09±0.10(Predicted)
InChI: 1S/C9H7NO6/c1-16-9(13)6-3-2-5(8(11)12)4-7(6)10(14)15/h2-4H,1H3,(H,11,12)
InChIKey: MIIADZYPHVTLPR-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(cc1[N+]([O-])=O)C(O)=O
LogP: 1.26 at · 1.26 at 23℃ and pH6

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (57.9%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 76 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.