CAS 3095-38-3 3,5-Dimethyl-4-nitrobenzoic acid (HCID 249413)

기본 정보

CAS: 3095-38-3
표준 SMILES: Cc1cc(C(=O)O)cc(C)c1[N+](=O)[O-]
InChIKey: RBAVFNOGEPCOQI-UHFFFAOYSA-N
분자식: C9H9NO4
평균 분자량: 195.17 g/mol
단동위원소 질량: 195.05315777

이름 및 식별자

우선 이름: 3,5-Dimethyl-4-nitrobenzoic acid
IUPAC: 3,5-dimethyl-4-nitrobenzoic acid
현지명: 3,5-디메틸-4-니트로벤조산
영어명: 3,5-Dimethyl-4-nitrobenzoic acid
분자식: C9H9NO4
분자량: 195.17

이름 및 동의어

3,5-Dimethyl-4-nitrobenzoic acid3095-38-3Benzoic acid, 3,5-dimethyl-4-nitro-DTXSID00290267RefChem:91588DTXCID20241413636-547-2RBAVFNOGEPCOQI-UHFFFAOYSA-N4-Nitro-3,5-dimethylbenzoic acidMFCD000146993,5-DIMETHYL-4-NITROBENZOICACID3,5-dimethyl-4-nitro-benzoic acid

이름 더 보기

3,5-디메틸-4-니트로벤조산TIMTEC-BB SBB0003383,5-Dimethyl-4-Nitrobezoic acid4-NITRO-3,5-DIMETHYL BENZOIC ACID3,5-DIMETHYL-4-NITROBENZOIC ACID 97%3,5-DiMethyl-4-nitrobenzoic acid, 97%, 97%2,2'-Biquinoline-4,4'-diyl bis(phosphine) ruthenium(II) complex

NSC677054-nitromesitylenic acidNCIOpen2_000224Oprea1_415284SCHEMBL347935Benzoic acid,5-dimethyl-4-nitro-NSC-67705SBB000338

데이터베이스 식별자

CAS: 3095-38-3
PubChem CID: 249413
DTXSID: DTXSID00290267
EC Number: 636-547-2
Nikkaji: J410.612A

물성

구조 계산 물성

XLogP: 2
극성 표면적: 83.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 236

물리화학적 성질

녹는점: 221 · 221-223°C
끓는 점: 356.5 · 356.5±30.0 °C(Predicted)
밀도: 1.333 · 1.333±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 3.56 · 3.56±0.10(Predicted)
수용성: 물에 불용성.
BRN: 1965772 · 1965772

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (90.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (90.7%)

안전 데이터

risk_code: 36/37/38
safety_code: 26-36

화학 및 산업

응용 분야

용도3,5-Dimethyl-4-nitrobenzoic acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.