기본 정보
- 표준 SMILES
O=[N+]([O-])c1cccc(S(=O)(=O)O)c1- InChIKey
ONMOULMPIIOVTQ-UHFFFAOYSA-N- 분자식
- C6H5NO5S
- 평균 분자량
- 203.17 g/mol
- 단동위원소 질량
- 202.98884326
개요
RN for 3-nitrobenzenesulfonic acid
이름 및 식별자
- 우선 이름
- 3-Nitrobenzenesulfonic acid
- IUPAC
- 3-nitrobenzenesulfonic acid
- 현지명
- 3-니트로벤질네오초산
- 영어명
- 3-Nitrobenzenesulfonic acid
- 분자식
- C6H5NO5S
- 분자량
- 203.17
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
98-47-5- PubChem CID
- 7387
- DTXSID
DTXSID3048079- ChEMBL
CHEMBL3306825- EC Number
- 202-671-7
- Nikkaji
- J54.506F、J877.310F
물성
구조 계산 물성
- XLogP
- 0
- 극성 표면적
- 109 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 287
실험 및 물리화학적 성질
Ionization Efficiency
Negative
0.8
10.5
Agilent 6495
Electrospray ionization
ammonia (10nM)
물리화학적 성질
- 녹는점
- 103 · 103-104℃
- 밀도
- 1.637 · 1.637
- 굴절률
- 1.538 · 1.5380 (estimate)
- 수용성
- Completely soluble in water
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- -1.21 · -1.21±0.18(Predicted)
- 색상
- 흰색에서 밝은 노란색
- EPA
- 3 · Benzenesulfonic acid, 3-nitro- (98-47-5)
화학적 성질
Crystals. Soluble in water and alcohol.
안전 및 규제
GHS 분류
GHS Classification
Danger
H314 (66.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P337+P317, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
독성 정보
안전 데이터
- tsca
- TSCA listed
- rtecs
- DB7190000
- ridadr
- 2305
- HS 번호
- 2904990090
- risk_code
- 34
- safety_code
- 26-36/37/39
- 포장분류
- II
- 위험 등급
- 8
- 기존화학 물질
- KE-25972
화학 및 산업
용도 및 제조
응용 분야
용도Organic synthesis. The sodium salt is a protective antireduction agent.
용도3-Nitrobenzenesulfonic acid is used primarily as a mild oxidizing agent or as a precursor for colorant intermediates. In the former case it is used in processing certain anthraquinone intermediates (e.g., amination of anthraquinone-1-sulfonic acid to give 1- aminoanthraquinone) or as a dye-printing auxiliary to obtain resist effects with, for example, vat dyes. Reduction of 3-nitrobenzenesulfonic acid (usually as a liquor) to the important metanilic acid is achieved with iron or by catalytic hydrogenation. The alternative reduction with zinc and alkali or with sodium amalgam yields hydrazobenzene-3,3'-disulfonic acid, which rearranges to benzidine-2,2' - disulfonic acid [117-61-3] on treatment with acid.
제조 방법
생산 방법3-Nitrobenzenesulfonic acid is produced by dissolving nitrobenzene in 98 % sulfuric acid and heating to 80 ℃. Then 65 % oleum is added at this temperature, and the reaction is completed by heating for 9 h at 105 ℃ (higher temperatures are unsafe). After quenching the sulfonation mass in water, neutralizing with lime, and filtering off gypsum, the calcium salt of the product is converted to the sodium salt with sodium carbonate. After calcium carbonate has been removed by filtration, the sodium salt solution can be used directly or evaporated.
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