5-니트로-O-톨루엔술폰산

2-Methyl-5-nitrobenzenesulfonic acid

HCID 8458CAS 121-03-9

기본 정보

표준 SMILES
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O
InChIKey
ZDTXQHVBLWYPHS-UHFFFAOYSA-N
분자식
C7H7NO5S
평균 분자량
217.2 g/mol
단동위원소 질량
217.0044935

이름 및 식별자

우선 이름
2-Methyl-5-nitrobenzenesulfonic acid
IUPAC
2-methyl-5-nitrobenzenesulfonic acid
현지명
5-니트로-O-톨루엔술폰산
영어명
4-Nitrotoluene-2-sulfonic Acid
분자식
C7H7NO5S
분자량
217.2

이름 및 동의어

2-METHYL-5-NITROBENZENESULFONIC ACID121-03-9p-Nitrotoluene-o-sulfonic acid4-Nitrotoluene-2-sulfonic acid5-Nitro-o-toluenesulfonic acidPntos4-Nitro-2-toluenesulfonic acidBenzenesulfonic acid, 2-methyl-5-nitro-5-Nitro-2-methylbenzenesulfonic acido-Toluenesulfonic acid, 5-nitro-Kyselina 4-nitrotoluen-2-sulfonovaDTXSID4026975
이름 더 보기
5-나이트로-O-톨루엔설폰산5-니트로-O-톨루엔술폰산PNOTSA4-Nitrotoluol-2-acidLABOTEST-BB LT000529334-Nitro-2-sulfotoluene5-nitro-o-toluenesulfonicac5-nitro-o-toluenesulfonicaciToluenesulfonic acid, 5-nitr4-Nitrotoluenesulfonic Acid
JBO1Z0PMOH2-Toluenesulfonic acid, 5-nitroNSC-9580DTXCID506975CHEBI:67120RefChem:26006204-445-34-Nitrotoluene-2-sulphonic acid

데이터베이스 식별자

CAS
121-03-9
PubChem CID
8458
DTXSID
DTXSID4026975
ChEMBL
CHEMBL3183957
ChEBI
CHEBI:67120
UNII
JBO1Z0PMOH
EC Number
204-445-3
Nikkaji
J10.070F、J301.855E

물성

구조 계산 물성

XLogP
0.9
극성 표면적
109 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
5
회전 가능 결합 수
1
무거운 원자 수
14

실험 및 물리화학적 성질

Color/FormPRISMS OR PLATES FROM WATER
SolubilityVERY SOL IN WATER, ALCOHOL, ETHER, CHLOROFORM
Flash PointFlash point > 133 °C
Melting Point133.5 °C
Physical Description · 2건

Other Solid; Dry Powder

Solid; [HSDB] Pale brown odorless crystalline powder; [MSDSonline]

Collision Cross Section138.7 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID4026975]

물리화학적 성질

녹는점
135 °C · 135°C
끓는 점
500 °C · 500°C (rough estimate)
밀도
1.604 · 1.6040 (rough estimate)
증기압
0 Pa · 0Pa at 20℃
굴절률
1.61 · 1.6100 (estimate)
저장 조건
Sealed in dry,Room Temperature

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 0.5% (1 of 221) of reports.

Danger

H302 (80.1%): Harmful if swallowed [Warning Acute toxicity, oral];H314 (19%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H315 (81%): Causes skin irritation [Warning Skin corrosion/irritation];H317 (80.1%): May cause an allergic skin reaction [Warning Sensitization, Skin];H318 (80.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P260, P261, P264, P264+P265, P270, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P332+P317, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 221 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 221 reports by companies.;There are 8 notifications provided by 220 of 221 reports by companies with hazard statement code(s).;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

Regulatory Information · 4건

Chemical: Benzenesulfonic acid, 2-methyl-5-nitro-

Benzenesulfonic acid, 2-methyl-5-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenesulfonic acid, 2-methyl-5-nitro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 11-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/14674;Status: Active Update: 17-07-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6891;Status: Active Update: 22-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/8159;Status: Active Update: 21-01-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/7610

Benzenesulfonic acid, 2-methyl-5-nitro-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazards SummaryA moderate skin irritant; A strong eye irritant, according to animal studies; Handled by workers as a wetcake so no dust is generated; Wetcake is corrosive to skin since it contains sulfuric acid; [IUCLID] May cause irritation; [MSDSonline]
Hazard Classes and Categories · 2건

Acute Tox. 4 (80.1%);Skin Corr. 1B (19%);Skin Irrit. 2 (81%);Skin Sens. 1B (80.1%);Eye Dam. 1 (80.5%)

Acute toxicity (Oral) - Category 4;Skin corrosion/irritation - Category 1;Serious eye damage/eye irritation - Category 1

규제 정보

Regulatory Information · 4건

Chemical: Benzenesulfonic acid, 2-methyl-5-nitro-

Benzenesulfonic acid, 2-methyl-5-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenesulfonic acid, 2-methyl-5-nitro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 11-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/14674;Status: Active Update: 17-07-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6891;Status: Active Update: 22-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/8159;Status: Active Update: 21-01-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/7610

Benzenesulfonic acid, 2-methyl-5-nitro-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

안전 데이터

tsca
TSCA listed
rtecs
DB7175000
ridadr
3261
독성
rat,LD50,oral,3710mg/kg (3710mg/kg),"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1055, 1986.
HS 번호
2904.99.4700
risk_code
34-41-43-36-22

화학 및 산업

용도 및 제조

UsesUsed in the chemical industry as a coloring agent and intermediate; [IUCLID]
U.S. Production2023: <50,000 lb;2022: 100,000 - <250,000 lb;2021: 1,000,000 - <5,000,000 lb;2020: 1,000,000 - <5,000,000 lb
General Manufacturing InformationBenzenesulfonic acid, 2-methyl-5-nitro-: ACTIVE

응용 분야

용도5-Nitro-o-toluenesulfonic Acid is a precursor to 4,4''-dinitrostilbene-2,2''-disulfonic acid in fluorescent whitener.

제조 방법

생산 방법4-Nitrotoluene is sulfonated with 25 % oleum at 60 ℃ and worked up to give a solution of the sodium salt of 2-Methyl-5-nitrobenzenesulfonic acid.

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
宁波君龙新材料有限公司0574 88552216 19032109277 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

추가 설명

정의ChEBI: The arenesulfonic acid that is toluene-2-sulfonic acid bearing a nitro substituent at C-4.

관련 반응

10건

연결된 노트

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