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니트록실롤

1,3-Dimethyl-5-nitrobenzene

HCID 7426
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
99-12-7
표준 SMILES
Cc1cc(C)cc([N+](=O)[O-])c1
InChIKey
BYFNZOKBMZKTSC-UHFFFAOYSA-N
분자식
C8H9NO2
평균 분자량
151.16 g/mol
단동위원소 질량
151.06332853

개요

1,3-dimethyl-5-nitrobenzene appears as needles or yellow crystalline solid. (NTP, 1992)

이름 및 식별자

우선 이름
1,3-Dimethyl-5-nitrobenzene
IUPAC
1,3-dimethyl-5-nitrobenzene
현지명
니트록실롤
영어명
Nitroxylol
분자식
C8H9NO2
분자량
151.16

이름 및 동의어

5-Nitro-m-xylene1,3-DIMETHYL-5-NITROBENZENE99-12-7CCRIS 3121DTXSID70251365-Methyl-3-nitrotolueneUNII-5HVW2QTF0D5HVW2QTF0DNSC 5403EINECS 202-732-8NSC-54031-NITRO-3,5-DIMETHYLBENZENE
이름 더 보기
니트록실롤Nitroxylol5-NITRO-META-XYLENE5-Nitro-m-xylene,97%5-NITRO-M-XYLENE, 99+%5-Nitro-1,3-dimethylbenzene
DTXCID005136RefChem:72719BYFNZOKBMZKTSC-UHFFFAOYSA-NInChI=1/C8H9NO2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,5-DimethylnitrobenzeneBenzene, 1,3-dimethyl-5-nitro-3,5-Dimethyl-1-nitrobenzenem-Xylene, 5-nitro-

데이터베이스 식별자

CAS
99-12-7
PubChem CID
7426
DTXSID
DTXSID7025136
ChEMBL
CHEMBL1482629
UNII
5HVW2QTF0D
EC Number
202-732-8
Nikkaji
J95.096C

물성

구조 계산 물성

XLogP
2.5
극성 표면적
45.8 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
0
무거운 원자 수
11
형식 전하
0
복잡도
143

실험 및 물리화학적 성질

Solubilityless than 1 mg/mL at 59 °F (NTP, 1992)
Boiling Point484 °F at 760 mmHg (NTP, 1992)
Melting Point162 to 165 °F (NTP, 1992)
Physical Description1,3-dimethyl-5-nitrobenzene appears as needles or yellow crystalline solid. (NTP, 1992)

물리화학적 성질

녹는점
72 · 72-74 °C(lit.)
끓는 점
273 °C739 · 273 °C739 mm Hg(lit.)
밀도
1.1446 · 1.1446 (estimate)
굴절률
1.5359 · 1.5359 (estimate)
인화점
273 °C · 273°C
물리적 상태
powder to crystal
색상
Light orange to Yellow to Green
수용성
물에 불용성.
BRN
1936130 · 1936130
InChI
1S/C8H9NO2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3
InChIKey
BYFNZOKBMZKTSC-UHFFFAOYSA-N
SMILES
Cc1cc(C)cc(c1)[N+]([O-])=O
NIST
5 · 5-Nitro-m-xylene(99-12-7)
EPA
5 · 5-Nitro-m-xylene (99-12-7)

화학적 성질

yellow to yellow-orange crystals or chunks

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Danger

H301 (88.9%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P319, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

DOT LabelPoison
Fire HazardsFlash point data for this compound is not available, but it is probably combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin, eyes and mucous membranes.
Reactive GroupNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Reactivity Profile1,3-DIMETHYL-5-NITROBENZENE is incompatible with strong oxidizing agents and strong bases.
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesAcute Tox. 3 (88.9%)

안전 및 보호

Fire FightingFires involving this compound can be controlled using a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1건

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1건

SMALL SPILLS AND LEAKAGE: If a spill of this chemical occurs, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with acetone and transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Isolation and EvacuationExcerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:
Personal Protective Equipment (PPE) · 1건

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

안전 데이터

wgk
3
tsca
TSCA listed
ridadr
UN 3447 6.1/PG 2
HS 번호
29049090
risk_code
23/24/25-33-20/21/22-36/37/38
hazard_code
T,Xn
safety_code
45-36/37-36/37/39-26-13
포장분류
II
위험 등급
6.1
Hazard Classifications
Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralSTOT RE 2
스토리지 클래스
6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzene, 1,3-dimethyl-5-nitro-: ACTIVE

응용 분야

용도5-Nitro-m-xylene was used in aerobic oxidation of aromatic anilines to aromatic azo compounds using gold nanoparticles supported on TiO2 as a catalyst.

일반 설명Needles or yellow crystalline solid.

상·하류 제품 정보

하류 제품

3-하이드록시-5-메틸-벤조산

공급사7 곳

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
Zjartspharm Co., Ltd15068876005 · [email protected]
上海宝杨宝欣生物科技有限公司021-56698539 19921169802 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 18651614124 · [email protected]

관련 반응

9건
반응 기록 만들기
HRID 266855 반응식
HRID 266855반응물로uspto-grants-1997_07
HRID 285750 반응식
HRID 285750반응물로Training data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 341888 반응식
HRID 341888반응물로uspto-grants-1999_01
HRID 1059738 반응식
HRID 1059738반응물로uspto-grants-2003_02
HRID 1234752 반응식
HRID 1234752반응물로Training data from https://doi.org/10.1039/C8SC04228D (5/10)
HRID 1392028 반응식
HRID 1392028반응물로uspto-grants-2008_03
HRID 1514873 반응식
HRID 1514873반응물로uspto-grants-2012_07
HRID 1824608 반응식
HRID 1824608반응물로uspto-grants-2006_05
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