6-아미노-2-나프탈렌술폰산

6-Amino-2-naphthalenesulfonic acid

HCID 7116CAS 52365-47-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Nc1ccc2cc(S(=O)(=O)O)ccc2c1
InChIKey: SEMRCUIXRUXGJX-UHFFFAOYSA-N
분자식: C10H9NO3S
평균 분자량: 223.25 g/mol
단동위원소 질량: 223.03031415

개요

6-aminonaphthalene-2-sulfonic acid is an aminonaphthalenesulfonic acid.

이름 및 식별자

우선 이름: 6-Amino-2-naphthalenesulfonic acid
IUPAC: 6-aminonaphthalene-2-sulfonic acid
현지명: 6-아미노-2-나프탈렌술폰산
영어명: 6-Amino-2-naphthalenesulfonic acid
분자식: C10H9NO3S
분자량: 223.25

이름 및 동의어

6-Aminonaphthalene-2-sulfonic acid93-00-56-AMINO-2-NAPHTHALENESULFONIC ACIDBronner's acid2-Amino-6-sulfonaphthalene2-Amino-6-naphthylsulfonic acidPontamine Fast Scarlet 4BA6-Naphthylamine-2-sulphonic acid2-Amino-6-naphthalenesulfonic acidDTXSID40447438K80BTS68ADTXCID2024743

이름 더 보기

6-아미노-2-나프탈렌술폰산BROENNERS ACIDBroener AcidBronnes'acidBroenner acidBROENNER'SACIDBROENNEER'S ACID6-AMino-2-naphthalen

CHEBI:20700RefChem:5403606-ANSBroenner's acid2-Naphthylamine-6-sulfonic acidBronner acid6-Amino-2-naphthalenesulfonicacid6-Aminonaphthalene-2-sulphonic acid

데이터베이스 식별자

CAS: 52365-47-6、93-00-5
PubChem CID: 7116
DTXSID: DTXSID4044743
ChEMBL: CHEMBL3187325
ChEBI: CHEBI:20700
UNII: 8K80BTS68A
EC Number: 202-208-9、257-879-0
Nikkaji: J4.665E

물성

구조 계산 물성

XLogP: -0.1
극성 표면적: 88.8 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 15
형식 전하: 0
복잡도: 322

실험 및 물리화학적 성질

Physical DescriptionDry Powder

Collision Cross Section150.3 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID4044743]

물리화학적 성질

밀도: 1.3588 · 1.3588 (rough estimate)
증기압: 0 Pa · 0Pa at 25℃
굴절률: 1.65 · 1.6500 (estimate)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
물리적 상태: powder to crystal
산도 계수 (pKa): -0.08 · -0.08±0.40(Predicted)
색상: White to Light yellow to Light orange
수용성: 0.12 g/L · 0.12g/L(20℃)
InChI: InChI=1S/C10H9NO3S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H,11H2,(H,12,13,14)
InChIKey: SEMRCUIXRUXGJX-UHFFFAOYSA-N
SMILES: C1=C2C(C=C(N)C=C2)=CC=C1S(O)(=O)=O
LogP: 0.603 at · 0.603 at 25℃
EPA: 6 · 6-Amino-2-naphthalenesulfonic acid (93-00-5)

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 75.3% (134 of 178) of all reports.

Warning

H317 (24.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 178 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 2건

2-Naphthalenesulfonic acid, 6-amino- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Naphthalenesulfonic acid, 6-amino- 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: 11-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/17734

Hazard Classes and CategoriesSkin Sens. 1 (24.7%)

안전 데이터

wgk: WGK 3
tsca: TSCA listed
HS 번호: 2930909899
risk_code: 36/37/38
safety_code: 26-36/37/39
기존화학 물질: KE-01499
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

U.S. Production2023: 22,983 lb

Industry UsesIntermediate

General Manufacturing Information · 2건

Synthetic Dye and Pigment Manufacturing

2-Naphthalenesulfonic acid, 6-amino-: ACTIVE

응용 분야 · 1건

개요2-Aminonaphthalene-6-sulfonic acid [93- 00-5]. (6-aminonaphthalene-2-sulfonic acid), Bronner acid, C10H9NO3S, Mr 223.24, crystallizes from water as the monohydrate in plates although only 0.2 % soluble at 100℃. Sulfonation with 20 % oleum at 20℃ gives a mixture of 1,6- and 6,8-disulfonic acids.