1-Hydroxy-2-naphthoic acid

HCID 6844CAS 86-48-6

기본 정보

표준 SMILES: O=C(O)c1ccc2ccccc2c1O
InChIKey: SJJCQDRGABAVBB-UHFFFAOYSA-N
분자식: C11H8O3
평균 분자량: 188.18 g/mol
단동위원소 질량: 188.04734411

이름 및 식별자

우선 이름: 1-Hydroxy-2-naphthoic acid
IUPAC: 1-hydroxynaphthalene-2-carboxylic acid
영어명: 1-Hydroxy-2-naphthoic acid
분자식: C11H8O3
분자량: 188.18

이름 및 동의어

1-Hydroxy-2-naphthoic acid86-48-61-hydroxynaphthalene-2-carboxylic acid1-Naphthol-2-carboxylic acid2-Carboxy-1-naphtholXinafoic acid2-Naphthalenecarboxylic acid, 1-hydroxy-1-HYDROXY-2-NAPHTHALENECARBOXYLIC ACIDU8LZ3R07L8DTXSID5058937NSC-3717CHEBI:36108

이름 더 보기

NSC 3717Xinafoic acid.RARECHEM AL BE 03591-Hydroxy-2-naphthoiLABOTEST-BB LT004527571-Hydroxy-2-phthoic acidhydroxy-2-naphthoic acid1-Hydroxy-2-naphthoicaci1-hydroxy-β-naphthoic acid

RefChem:433115DTXCID0048503201-674-0MFCD000039602-Naphthoic acid, 1-hydroxy-CARBOXYNAPHTHOLCHEMBL229299F2191-0001

데이터베이스 식별자

CAS: 86-48-6
PubChem CID: 6844
DTXSID: DTXSID5058937
ChEMBL: CHEMBL229299
ChEBI: CHEBI:36108
UNII: U8LZ3R07L8
EC Number: 201-674-0
Nikkaji: J4.260I

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 227

물리화학적 성질

녹는점: 195 · 195-200 °C (dec.) (lit.)
끓는 점: 283.17 °C · 283.17°C (rough estimate)
밀도: 1.21 · 1.2100 (rough estimate)
굴절률: 1.631 · 1.6310 (estimate)
인화점: 150 °C · 150 °C
저장 조건: Sealed in dry,Room Temperature
용해도: 알코올: 자유롭게 용해됨
물리적 상태: 분말 또는 결정
산도 계수 (pKa): 3.02 · 3.02±0.30(Predicted)
색상: 흰색에서 약간 분홍색, 황갈색까지
수용성: 뜨거운 물에 용해됨
Merck: 14 · 14,4834
BRN: 974438 · 974438
InChI: 1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)
InChIKey: SJJCQDRGABAVBB-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc2ccccc2c1O
LogP: 3.196 · 3.196 (est)
EPA: 1 · 1-Hydroxy-2-naphthoic acid (86-48-6)

화학적 성질 · 1건

beige to brown-grey powder. 1-Hydroxy-2-naphthoic acid [86-48-6], C11H8O3, Mr 188.17, mp 200℃, is only sparingly soluble in hot water but readily soluble in alkali and ethanol. It couples with diazo compounds in the 4-position and, with excess, in the 4,7-positions. It is sulfonated by oleum to give the 4-sulfonic and then the 4,7-disulfonic acids. Halogenation occurs in the 4-position, and nitrosation gives 2-nitroso-1-naphthol.

안전 및 규제

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29182910
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39-37
기존화학 물질: 2014-3-5763
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Metabolite from phenanthrene degradation. 1-Hydroxy-2-naphthoic acid is used as an intermediate for azo and triphenylmethane dyes and, more recently, for color-film dyes.

일반 설명1-Hydroxy-2-naphthoic acid is produced by the transformation of phenanthrene by NCIB 9816 clones.