3,5-디니트로-o-톨루익 산

2-Methyl-3,5-dinitrobenzoic acid

HCID 98824

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 28169-46-2
표준 SMILES: Cc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: CDVNZMKTJIBBBV-UHFFFAOYSA-N
분자식: C8H6N2O6
평균 분자량: 226.14 g/mol
단동위원소 질량: 226.02258592

이름 및 식별자

우선 이름: 2-Methyl-3,5-dinitrobenzoic acid
IUPAC: 2-methyl-3,5-dinitrobenzoic acid
현지명: 3,5-디니트로-o-톨루익 산
영어명: 3,5-Dinitro-2-methylbenzoic acid
분자식: C8H6N2O6
분자량: 226.14

이름 및 동의어

2-Methyl-3,5-dinitrobenzoic acid3,5-Dinitro-2-methylbenzoic acid3,5-Dinitro-o-toluic acidBenzoic acid, 2-methyl-3,5-dinitro-UNII-025937BG8PEINECS 248-880-7025937BG8PNSC 168527NSC-168527DTXSID3067360RefChem:88057DTXCID6037772

이름 더 보기

3,5-디니트로-o-톨루익산AKOS BB-94783,5-Dinitro-o<Dinitolmide Impurity 43,5-DINITRO-2-TOLUIC ACID3,5-Dinitro-2-methylbenzoic3,5-DINITRO-O-TOLUIC ACID 99%3,5-Dinitro-2-methylbenzoicaci2-methyl-3,5-dinitro-benzoicaci

248-880-7CDVNZMKTJIBBBV-UHFFFAOYSA-N28169-46-23,5-Dinitrotoluic acid3,5-Dinitro-2-methyl-benzoic AcidMFCD00007161o-Toluic acid, 3,5-dinitro-Dinitolmide Impurity B

데이터베이스 식별자

CAS: 28169-46-2
PubChem CID: 98824
DTXSID: DTXSID3067360
UNII: 025937BG8P
EC Number: 248-880-7
Nikkaji: J26.939E

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 129 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 1
무거운 원자 수: 16
형식 전하: 0
복잡도: 319

물리화학적 성질

녹는점: 205 · 205-207 °C(lit.)
끓는 점: 367.74 °C · 367.74°C (rough estimate)
밀도: 1.6136 · 1.6136 (rough estimate)
굴절률: 1.6 · 1.6000 (estimate)
저장 조건: 2 · Storage temp. 2-8°C
산도 계수 (pKa): 1 · pK1:2.97 (25°C)
수용성: 물에 용해됩니다.
BRN: 2622906 · 2622906
Henry's Law Constant: 3.7 · 3.7×106 mol/(m3Pa) at 25℃, Abraham and Jr. (2019)
InChI: InChI=1S/C8H6N2O6/c1-4-6(8(11)12)2-5(9(13)14)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)
InChIKey: CDVNZMKTJIBBBV-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC([N+]([O-])=O)=CC([N+]([O-])=O)=C1C
EPA: 2 · Benzoic acid, 2-methyl-3,5-dinitro- (28169-46-2)

화학적 성질

light yellow fine crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, 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 41 reports by companies from 4 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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 2916399090
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 2-methyl-3,5-dinitro-: INACTIVE

응용 분야

용도2-Methyl-3,5-dinitrobenzoic acid was used to synthesis heterocyclic derivatives and in the synthesis of isoquinolone.

일반 설명Synthesis of a series of heterocyclic derivatives of 3,5-dinitro-o-toluic acid has been reported.

상·하류 제품 정보

상류 원료

하류 제품

3,5-디니트로-o-톨루아미드

공급사100 곳

格林斯柏生物科技（江苏）有限公司0523-87726088 13705266400 · [email protected]

天津市光复科技发展有限公司022-85689490 13132141716 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

河南赢创生物科技有限公司16650615803 · [email protected]

苏州启航生物科技有限公司18151111370 · [email protected]

화합물 노트

불러오는 중…