Methyl 3-Hydroxybenzoate (HCID 88068)

名称と識別子

優先名称: Methyl 3-Hydroxybenzoate
IUPAC: methyl 3-hydroxybenzoate
現地名: 3-ヒドロキシ安息香酸メチル
英語名: Methyl 3-hydroxybenzoate
分子式: C8H8O3
分子量: 152.15

名称と別名

Methyl 3-hydroxybenzoate19438-10-9Methyl m-hydroxybenzoate3-Hydroxybenzoic acid methyl esterm-Carbomethoxyphenolm-Hydroxybenzoic acid methyl esterBenzoic acid, 3-hydroxy-, methyl esterMethyl m-oxybenzoate3-(Methoxycarbonyl)phenol3-carbomethoxyphenolBenzoic acid, m-hydroxy-, methyl esterNSC 40536

名称をさらに表示

3-ヒドロキシ安息香酸メチルm-ヒドロキシ安息香酸メチルメチルm-ヒドロキシベンゾアート3‐ヒドロキシ安息香酸メチルメチル 3-ヒドロキシベンゾアートAKOS BBB/380AKOS BBS-00004297RARECHEM AL BF 0067Methyl 3-hydroxybenzo

569M9G3STJEINECS 243-071-5NSC-40536AI3-31869DTXSID50173071BENZOIC ACID,3-HYDROXY,METHYL ESTERRefChem:815509DTXCID8095562

データベース識別子

CAS: 19438-10-9
PubChem CID: 88068
DTXSID: DTXSID50173071
ChEMBL: CHEMBL2272613
ChEBI: CHEBI:165218
UNII: 569M9G3STJ
EC Number: 243-071-5
Nikkaji: J47.816D

物性

構造計算による物性

XLogP: 1.9
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 144

実験および物理化学的性質

Kovats Retention Index · 2 件

1415；1389；1384；1365；1429

2012

物理化学的性質

融点: 70 · 70-72 °C (lit.)
沸点: 280 · 280-281 °C/709 mmHg (lit.)
比重(密度): 1.1528 · 1.1528
屈折率: 1.4447 · 1.4447 (estimate)
闪点: 280 · 280-281°C/708mm
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: クロロホルム、ジメチルスルホキシド、エタノール、メタノールに可溶。
酸解離定数(Pka): 9.15 · 9.15±0.10(Predicted)
外見: クリスタル
色: ベージュ
BRN: 2208129 · 2208129
InChI: InChI=1S/C8H8O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5,9H,1H3
InChIKey: YKUCHDXIBAQWSF-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC(O)=C1
LogP: 1.89 · 1.890
CAS データベース: 19438 · 19438-10-9(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3-HO-C6H4-COOCH3(19438-10-9)

化学的性質

化学的特性White Solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (90%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 60 reports by companies from 8 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.

危険有害性情報

Regulatory InformationChemical: Benzoic acid, 3-hydroxy-, methyl ester

Hazard Classes and CategoriesAcute Tox. 4 (90%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (98.3%)

法規制情報

Regulatory InformationChemical: Benzoic acid, 3-hydroxy-, methyl ester

安全データ

wgk: 3
hs_code: 29163100
risk_code: 22-36/37/38
化審法: (3)-1585
hazard_code: Xn,Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用Methyl 3-hydroxybenzoate is used in the preparation of 3-hydroxybenzene-1,2-dicarbaldehyde and O-methyl O-[3-methyl-4-(methylthio)phenyl]O-(3-methylcarboxyphenyl) phosphorothioate.