1-메틸-3-니트로프탈레이트

2-(Methoxycarbonyl)-6-nitrobenzoic acid

HCID 4399477

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 21606-04-2
표준 SMILES: COC(=O)c1cccc([N+](=O)[O-])c1C(=O)O
InChIKey: DJMQLZPEBHSABD-UHFFFAOYSA-N
분자식: C9H7NO6
평균 분자량: 225.15 g/mol
단동위원소 질량: 225.02733694

이름 및 식별자

우선 이름: 2-(Methoxycarbonyl)-6-nitrobenzoic acid
IUPAC: 2-methoxycarbonyl-6-nitrobenzoic acid
현지명: 1-메틸-3-니트로프탈레이트
영어명: 1-Methyl-3-nitrophthalate
분자식: C9H7NO6
분자량: 225.15

이름 및 동의어

21606-04-22-(methoxycarbonyl)-6-nitrobenzoic acidDTXSID30402851RefChem:461177DTXCID60353706606-804-32-methoxycarbonyl-6-nitrobenzoic acid1-Methyl-3-nitrophthalateMFCD00034781Methyl 2-carboxy-3-nitrobenzoate2-(Methoxycarbonyl)-6-nitrobenzoicAcid1,2-Benzenedicarboxylic acid, 3-nitro-, 1-methyl ester

이름 더 보기

1-메틸-3-니트로프탈레이트Azilsartan SM1-B)-6-nitrobenzoic AcidApremilast Impurity 85Sitagliptin Impurity 1-d4METHYL2-CARBOXY-3-NITROBENZOATE3-nitro-2-Carboxyl methyl benzoateMethyl 3-nitro-2-carboxyl benzoate2-methoxycarbonyl-6-nitrobenzoicaci

1-METHYL 3-NITROPHTHALATEDS-16336SY0254041,2-BENZENEDICARBOXYLIC ACID, 3-NITRO-1-METHYL ESTER3-Nitro-1,2-Benzenedicarboxylic Acid Monomethyl Ester3-Nitro-phthalic acid 1-Methyl ester2-methoxycarbonyl-6-nitro-benzoic Acid2-methoxycarb

데이터베이스 식별자

CAS: 21606-04-2
PubChem CID: 4399477
DTXSID: DTXSID30402851
UNII: 45E34FX2Y6
EC Number: 606-804-3
Nikkaji: J1.637.809G

물성

구조 계산 물성

XLogP: 1.1
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: 160 to · 160.0 to 164.0 °C
끓는 점: 409.2 · 409.2±35.0 °C(Predicted)
밀도: 1.484 · 1.484±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: soluble in Acetone, Dichloromethane, Ethyl Acetate, Methanol
물리적 상태: Solid:particulate/powder
산도 계수 (pKa): 1.87 · 1.87±0.30(Predicted)
색상: 흰색에서 거의 흰색

화학적 성질

light yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (92.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationStatus: Active Update: 27-09-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/18190

Hazard Classes and CategoriesAcute Tox. 4 (92.9%)

안전 데이터

HS 번호: 2917.39.7000

화학 및 산업

응용 분야 · 1건

용도Methyl 3-Nitrophthalate is an intermediate in the synthesis of (αS)-3-Ethoxy-4-methoxy-α-[(methylsulfonyl)methyl]-N-[(1S)-1-phenylethyl]-benzenemethanamine which is an impurity of Apremilast (A729700), which is an oral phosphodiesterase 4 inhibitor used for treating psoriatic arthritis.