4-(Dimethylamino)benzoic acid (HCID 12092)

名称と識別子

優先名称: 4-(Dimethylamino)benzoic acid
IUPAC: 4-(dimethylamino)benzoic acid
現地名: 4-ジメチルアミノ安息香酸
英語名: 4-Dimethylaminobenzoic acid
分子式: C9H11NO2
分子量: 165.19

名称と別名

4-DIMETHYLAMINOBENZOIC ACID4-(Dimethylamino)benzoic acid619-84-1Benzoic acid, 4-(dimethylamino)-N,N-Dimethyl-p-aminobenzoic acidN,N-Dimethyl-4-aminobenzoic acidBenzoic acid, p-(dimethylamino)-p-Dimethylaminobenzoic acidp-N,N-(Dimethylamino)benzoic acidp-Dimethylamino benzoic acidD1MA908EV0NSC-16596

名称をさらに表示

4-ジメチルアミノ安息香酸p-(ジメチルアミノ)安息香酸p-ジメチルアミノ安息香酸4-(ジメチルアミノ)安息香酸p（N，Nジメチル）アミノ安息香酸P‐(ジメチルアミノ)安息香酸4-ジメチルアミノ安息香酸, 98+%4-Diaminomethylbenzoic acidLR-78Solarchem OAKOS BBS-00003737RARECHEM AL BO 0056-Dimethylaminobenzoicacidp-(dimethylamino)-benzoicaci4-(dimethylamino)-benzoicaci

DTXSID70607084EDMABRefChem:515966para-dimethylaminobenzoic acidDTXCID0043181210-615-8p-(Dimethylamino)benzoic acidMFCD00002537

データベース識別子

CAS: 619-84-1
PubChem CID: 12092
DTXSID: DTXSID7060708
ChEMBL: CHEMBL112322
UNII: D1MA908EV0
EC Number: 210-615-8
Nikkaji: J26.944A

物性

構造計算による物性

XLogP: 1.8
極性表面積: 40.5 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: 12
形式電荷: 0
複雑度: 160

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Aminobenzoic Acids

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

Vapor Pressure0.000625 [mmHg]

Physical DescriptionSolid; [Merck Index] Off-white odorless powder; [Alfa Aesar MSDS]

物理化学的性質

融点: 241 · 241-243 °C (dec.)(lit.)
沸点: 117 · 117-118 C
比重(密度): 1 · 1,04 g/cm
屈折率: 1 · 1,3715
闪点: 170 °C · 170 °C
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO（微量）、メタノール（微量）
外見: 結晶性粉末
酸解離定数(Pka): 6.03 · 6.03, 11.49(at 25℃)
色: 白、ベージュ～灰緑色
水溶解度: 水に不溶。
Merck: 14 · 14,3232
BRN: 386867 · 386867
安定性: 安定。強力な酸化剤とは相容れない。
主な用途: ペプチド合成
InChI: 1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
InChIKey: YDIYEOMDOWUDTJ-UHFFFAOYSA-N
SMILES: CN(C)c1ccc(cc1)C(O)=O
CAS データベース: 619 · 619-84-1(CAS DataBase Reference)
NISTの化学物質情報: 4 · Benzoic acid, 4-(dimethylamino)-(619-84-1)
EPAの化学物質情報: 4 · Benzoic acid, 4-(dimethylamino)- (619-84-1)

化学的性質

化学的特性4-Dimethylaminobenzoic acid is light grey powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 70% (105 of 150) of all reports.

Warning

H315 (30%): Causes skin irritation [Warning Skin corrosion/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 150 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 09-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30830

Benzoic acid, 4-(dimethylamino)-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryIntravenous LD50 (mouse) = 180 mg/kg; [RTECS] A mild skin irritant; [Alfa Aesar MSDS] See Padimate O.

Hazard Classes and CategoriesSkin Irrit. 2 (30%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: DG8735000
hs_code: 29224995
risk_code: 36/37/38
化審法: (3)-3587
hazard_code: Xi
safety_code: 26-37/39
ストレージクラス: 13 - Non Combustible Solids

化学と産業

用途と製造

UsesEsters are used as sunscreens; [Merck Index]

General Manufacturing InformationBenzoic acid, 4-(dimethylamino)-: ACTIVE

応用分野 · 2 件

用途紫外線吸収剤原料、有機合成原料。

使用4-Dimethylaminobenzoic acid a substituted benzoic acid that acts as an inhibitor of ultraviolet mediated damage to skin. It is a biotransformation product of 2-ethylhexyl 4- (N,N-dimethylaminobenzo)benzoate(EDP), a widely used UV filters in sunscreen cosmetics and other cosmetic products.