5-히드록시-2-니트로벤질 알코올

3-(Hydroxymethyl)-4-nitrophenol

HCID 108946CAS 60463-12-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=[N+]([O-])c1ccc(O)cc1CO
InChIKey: ODWVFIWBWJXDMT-UHFFFAOYSA-N
분자식: C7H7NO4
평균 분자량: 169.13 g/mol
단동위원소 질량: 169.0375077

이름 및 식별자

우선 이름: 3-(Hydroxymethyl)-4-nitrophenol
IUPAC: 3-(hydroxymethyl)-4-nitrophenol
현지명: 5-히드록시-2-니트로벤질 알코올
영어명: 5-Hydroxy-2-nitrobenzyl alcohol
분자식: C7H7NO4
분자량: 169.13

이름 및 동의어

3-(hydroxymethyl)-4-nitrophenol60463-12-9DTXSID10975871RefChem:495286DTXCID801403263627-563-05-Hydroxy-2-nitrobenzyl alcohol(5-Hydroxy-2-nitrophenyl)methanolBenzenemethanol, 5-hydroxy-2-nitro-MFCD001343083-Hydroxymethyl-4-nitrophenol5-Hydroxy-2-nitrobenzylalcohol

이름 더 보기

5-히드록시-2-니트로벤질알코올5-하이드록시-2-니트로벤질알코올RARECHEM AL BD 06792-Nitro-5-hydroxybenzyl alcohol5-Hydroxy-2-nitrobenzenemethanol2-Nitro-5-hydroxybenzenemethanolBenzenemethanol,5-hydroxy-2-nitro-5-Hydroxy-2-nitrobenzyl alcohol 97%5-HYDROXY-2-NITROBENZYL ALCOHOL ISO 9001：2015 REACH

3-(hydroxymethyl)-4-nitro-phenol3-hydroxymethyl-4-nitro-phenolSCHEMBL1589671SCHEMBL13858882SCHEMBL29901077ODWVFIWBWJXDMT-UHFFFAOYSA-NKCA46312AKOS015912421

데이터베이스 식별자

CAS: 60463-12-9
PubChem CID: 108946
DTXSID: DTXSID10975871
EC Number: 627-563-0
Nikkaji: J385.144C

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 86.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 167

물리화학적 성질

녹는점: 111 · 111-115 °C (lit.)
끓는 점: 398.6 · 398.6±32.0 °C(Predicted)
밀도: 1.489 · 1.489±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 6.99 · 6.99±0.10(Predicted)
InChI: 1S/C7H7NO4/c9-4-5-3-6(10)1-2-7(5)8(11)12/h1-3,9-10H,4H2
InChIKey: ODWVFIWBWJXDMT-UHFFFAOYSA-N
SMILES: OCc1cc(O)ccc1[N+]([O-])=O

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

안전 데이터

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도5-Hydroxy-2-nitrobenzyl alcohol may be used in the synthesis of 5-(2′-(dimethylamino)ethoxy)-2-nitrobenzyl alcohol. It may be used as difunctional photo-responsive initiator in the synthesis of thermo-responsive and photo-cleavable amphiphilic block copolymers containing photodegradable linkers as junction points between hydrophilic and hydrophobic chains.