4-Nitrobenzenesulfonic acid

HCID 8740CAS 138-42-1

기본 정보

표준 SMILES: O=[N+]([O-])c1ccc(S(=O)(=O)O)cc1
InChIKey: SPXOTSHWBDUUMT-UHFFFAOYSA-N
분자식: C6H5NO5S
평균 분자량: 203.17 g/mol
단동위원소 질량: 202.98884343

이름 및 식별자

우선 이름: 4-Nitrobenzenesulfonic acid
IUPAC: 4-nitrobenzenesulfonic acid
영어명: 4-Nitrobenzenesulfonic acid
분자식: C6H5NO5S
분자량: 203.17

이름 및 동의어

4-NITROBENZENESULFONIC ACID138-42-1Benzenesulfonic acid, 4-nitro-p-Nitrobenzenesulfonic acid4-Nitrobenzenesulfonatep-Nitrophenylsulfonic acid4-Nitrobenzenesulphonic acidBenzenesulfonic acid, p-nitro-F26NQB9BJENSC-5376DTXSID3059682p-NBS

이름 더 보기

4-NITROBENZENESULFONIC ACID HYDRATEZidovudine impurity Jp-Nitrobenzenesulfonicp-Nitrobenzenesulfonate4-nitro-benzenesulfonicaci

para-nitrobenzenesulfonateRefChem:525925DTXCID7034462205-329-54-Nitro-benzenesulfonic acid4-nitrobenzene-1-sulfonic acidMFCD00041886NSC 5376

데이터베이스 식별자

CAS: 138-42-1
PubChem CID: 8740
DTXSID: DTXSID3059682
UNII: F26NQB9BJE
EC Number: 205-329-5
Nikkaji: J184.411C、J343.205J

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 109 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 279

실험 및 물리화학적 성질

Physical DescriptionNearly white solid; [Acros Organics MSDS]

물리화학적 성질

녹는점: 105 · 105-112 °C
밀도: 1.548 · 1.548 (estimate)
굴절률: 1.538 · 1.5380 (estimate)
저장 조건: -20 °C · -20°C Freezer, Under inert atmosphere
용해도: DMSO(약간 용해됨, 초음파 처리), 물(약간 용해됨)
산도 계수 (pKa): -1.38 · -1.38±0.50(Predicted)
물리적 상태: 결정성 분말
색상: 베이지색에서 노란색-오렌지색
수용성: 476 g/L · 476g/L(100.5ºC)
EPA: 4 · Benzenesulfonic acid, 4-nitro- (138-42-1)

화학적 성질

BEIGE TO YELLOW-ORANGE CRYSTALLINE POWDER

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H317 (33.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (66.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P260, P261, P264, P264+P265, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P333+P317, P362+P364, 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.；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

Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Acros Organics MSDS] See 2-Methyl-5-nitrobenzenesulfonic acid, 3-Nitrobenzenesulfonic acid, and Sodium 3-nitrobenzenesulfonate.

Hazard Classes and CategoriesSkin Corr. 1B (100%)；Skin Sens. 1 (33.3%)；Eye Dam. 1 (66.7%)

독성 정보

Adverse EffectsDermatotoxin - Skin burns.；Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.

안전 데이터

tsca: TSCA listed
ridadr: UN 2305 (NITROBENZENESULPHONIC ACID)
HS 번호: 29049090
risk_code: 36/37/38
hazard_code: Xi,C
safety_code: 37/39-26
포장분류: II
위험 등급: 8
위험 참고 사항: Corrosive/Irritant

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzenesulfonic acid, 4-nitro-: ACTIVE

응용 분야

용도4-Nitrobenzenesulfonic acid is less important than the ortho and meta isomers because sulfanilic acid and its derivatives are readily available from aniline and acetanilide.

용도4-Nitrobenzenesulfonic acid is used in the preparation of diaryl compounds as antiviral agents.