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2-아미노-6-나이트로벤조싸이아졸

2-Amino-6-nitrobenzothiazole

HCID 22704
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
6285-57-0
표준 SMILES
Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey
GPNAVOJCQIEKQF-UHFFFAOYSA-N
분자식
C7H5N3O2S
평균 분자량
195.2 g/mol
단동위원소 질량
195.01024758

개요

2-amino-6-nitrobenzothiazole appears as orange crystals or yellow powder. (NTP, 1992)

이름 및 식별자

우선 이름
2-Amino-6-nitrobenzothiazole
IUPAC
6-nitro-1,3-benzothiazol-2-amine
현지명
2-아미노-6-나이트로벤조싸이아졸
영어명
2-Amino-6-nitrobenzothiazole
분자식
C7H5N3O2S
분자량
195.2

이름 및 동의어

2-AMINO-6-NITROBENZOTHIAZOLE6-Nitro-1,3-benzothiazol-2-amine2-Benzothiazolamine, 6-nitro-6-Nitrobenzothiazol-2-amine6-Nitro-2-aminobenzothiazoleBenzothiazole, 2-amino-6-nitro-6-Nitro-2-benzothiazolamineDTXSID3024491NSC 62341CCRIS 1391BRN 0177844UNII-4321510DG9
이름 더 보기
2-아미노-6-나이트로벤조싸이아졸2-아미노-6-니트로벤조티아졸6-Nitrobenzo[d]thiazol-2-amine2-Amino-6-nitrobenzothiazolIFLAB-BB F1386-0392LABOTEST-BB LT004541076-nitro-2-benzothiazolamin
EINECS 228-513-7NSC 10794NSC 62980NSC-62341NSC-10794NSC-629804-27-00-04876 (Beilstein Handbook Reference)AMINO-6-NITROBENZOTHIAZOLE, 2-

데이터베이스 식별자

CAS
6285-57-0
PubChem CID
22704
DTXSID
DTXSID3024491
ChEMBL
CHEMBL318275
UNII
4321510DG9
EC Number
228-513-7
Nikkaji
J37.325G

물성

구조 계산 물성보충 중

XLogP
2.1
극성 표면적
113 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
5
회전 가능 결합 수
0
무거운 원자 수
13
형식 전하
0
복잡도
220

실험 및 물리화학적 성질

Solubilityless than 1 mg/mL at 66 °F (NTP, 1992)
Melting Point477 to 480 °F (NTP, 1992)
Physical Description2-amino-6-nitrobenzothiazole appears as orange crystals or yellow powder. (NTP, 1992)
Collision Cross Section131.3 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID3024491]

물리화학적 성질

녹는점
247 · 247-249 °C (lit.)
끓는 점
411.7 · 411.7±37.0 °C(Predicted)
밀도
1.4666 · 1.4666 (rough estimate)
굴절률
1.674 · 1.6740 (estimate)
저장 조건
2 · 2-8°C, protect from light
산도 계수 (pKa)
1.76 · 1.76±0.10(Predicted)
InChI
1S/C7H5N3O2S/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-3H,(H2,8,9)
InChIKey
GPNAVOJCQIEKQF-UHFFFAOYSA-N
SMILES
Nc1nc2ccc(cc2s1)[N+]([O-])=O

안전 및 규제

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

GHS 분류

GHS Classification · 4건

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 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 are not available; however, it is probably combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin, eyes, mucous membranes and upper respiratory tract.
Reactive GroupAmines, Phosphines, and Pyridines
Reactivity Profile2-AMINO-6-NITROBENZOTHIAZOLE is incompatible with strong oxidizing agents and strong acids. (NTP, 1992)
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

안전 및 보호

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)

화학 및 산업

용도 및 제조

General Manufacturing Information2-Benzothiazolamine, 6-nitro-: ACTIVE
응용 분야 · 2건

용도2-Amino-6-nitrobenzothiazole has been used:as model analyte for voltammetric determination of electrochemically reducible organic substancesin the synthesis of 2-methyl-4-nitro-2H-pyrazole-3-carboxylic acid[2-(cyclohexanecarbonylamino)benzothiazol-6-yl]amide derivativesin the preparation of push-pull nonlinear optical chromophores containing thiazole and benzothiazole acceptorsas a base in dye production by diazotation reaction

일반 설명Orange crystals or yellow powder.

상·하류 제품 정보

상류 원료

2-아미노-5-니트로페닐티오시아네이트1-(4-NITROPHENYL)-2-THIOUREA2-클로로-6-니트로벤조티아졸6-니트로벤조티아졸2-메르캅토벤조티아졸2-벤조싸이아졸아민싸이오사이안산 칼륨4-아미노벤조산싸이오사이안산 나트륨

관련 반응

38건
반응 기록 만들기
HRID 130339 반응식
HRID 130339반응물로uspto-grants-2008_06
HRID 151159 반응식
HRID 151159생성물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 234128 반응식
HRID 234128반응물로uspto-grants-1997_01
HRID 313762 반응식
HRID 313762반응물로Training data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 421291 반응식
HRID 421291반응물로uspto-grants-2012_01
HRID 543886 반응식
HRID 543886생성물로uspto-grants-1984_05
HRID 543887 반응식
HRID 543887생성물로uspto-grants-1984_05
HRID 573369 반응식
HRID 573369반응물로uspto-grants-2015_05
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EPA
2 · 2-Amino-6-nitrobenzothiazole (6285-57-0)

화학적 성질

yellow crystalline powder

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 154 [Substances - Toxic and/or Corrosive (Non-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
2
tsca
TSCA listed
rtecs
DL0865000
ridadr
UN 2811 6.1/PG 3
HS 번호
29342080
risk_code
20/21/22-36/37/38
hazard_code
Xn,Xi
safety_code
26-36-36/37/39
포장분류
III
위험 등급
6.1
기존화학 물질
KE-01512
Hazard Classifications
Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스
11 - Combustible Solids
벤조티아졸
4-나이트로아닐린

하류 제품

3-[ethyl[3-methyl-4-[(6-nitrobenzothiazol-2-yl)azo]phenyl]amino]propiononitrile2-[(2-사이아노에틸)[4-[(6-나이트로벤조티아졸-2-일)아조]페닐]아미노]에틸 아세테이트Disperse Red 319C.I. Disperse Red 313Disperse Red 177적색 179 분산염료Disperse Red 1363-[ethyl[4-[(6-nitrobenzothiazol-2-yl)azo]phenyl]amino]propiononitrile카얄론폴리에스터레드BR-S