Basic information
- Standard SMILES
CN(C)c1cccc(C(=O)O)c1- InChIKey
NEGFNJRAUMCZMY-UHFFFAOYSA-N- Molecular formula
- C9H11NO2
- Average molar mass
- 165.19 g/mol
- Monoisotopic mass
- 165.07897859
Names & identifiers
- Preferred name
- 3-(Dimethylamino)benzoic acid
- IUPAC
- 3-(dimethylamino)benzoic acid
- English name
- 3-(Dimethylamino)benzoic acid
- Molecular formula
- C9H11NO2
- Molecular weight
- 165.19
Names & synonyms
3-(Dimethylamino)benzoic acid99-64-93-Dimethylaminobenzoic acidBenzoic acid, 3-(dimethylamino)-m-(Dimethylamino)benzoic acidN,N-Dimethyl-m-aminobenzoic acidBenzoic acid, m-(dimethylamino)-NSC-7197M47AQ3FS7EDTXSID7059199RefChem:926333-DMAB
Show more names
3-(Dimethylamino)ben3-DimethylaminobenzoicM-dimetylaminobenzoic acidDiMethyl aMinobenzoic acid3-Diaminomethylbenzoic acidTwoMethyl aMinobenzoic acid3-DIMETHYLAMINO-BENZOESAEURE3-(N,N-Dimethylamino)benzoic
DTXCID0049109202-775-2MFCD000024973-(dimethylamino) benzoic acid3-N,N-Dimethylaminobenzoic acidm-DIMETHYLAMINOBENZOIC ACID3-dimethylamino benzoic acid3-(Dimethylamino)benzoicAcid
Database identifiers
- CAS
99-64-9- PubChem CID
- 66837
- DTXSID
DTXSID7059199- ChEMBL
CHEMBL111877- UNII
- M47AQ3FS7E
- EC Number
- 202-775-2
- Nikkaji
- J37.726K
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 168
Experimental & physicochemical properties
Physical DescriptionYellow powder; [Alfa Aesar MSDS]
Ionization Efficiency
Positive
2.48
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Physicochemical properties
- Melting point
- 148 · 148-150 °C(lit.)
- Boiling point
- 293.03 °C · 293.03°C (rough estimate)
- Density
- 1.1603 · 1.1603 (rough estimate)
- refractive index
- 1.52 · 1.5200 (estimate)
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 50 mg/mL, · methanol: 50mg/mL, clear to very slightly hazy, yellow to brown
- form
- Crystalline Powder
- pka
- 3.36 · 3.36±0.10(Predicted)
- color
- Light yellow to yellow-beige
- Water Solubility
- Soluble in methanol (50 mg/ml). Insoluble in water.
- BRN
- 2208586 · 2208586
- InChI
- InChI=1S/C9H11NO2/c1-10(2)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
- InChIKey
- NEGFNJRAUMCZMY-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC(N(C)C)=C1
- CAS DataBase Reference
- 99 · 99-64-9(CAS DataBase Reference)
- FDA UNII
- 47 AQ3FS7E · M47AQ3FS7E
- EPA Substance Registry System
- 3 · Benzoic acid, 3-(dimethylamino)- (99-64-9)
- UNSPSC Code
- 12352204 · 12352204
- NACRES
- 83 · NA.83
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-24/25
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29224995 · 29224995
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): 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 42 reports by companies from 4 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.
Hazard information
Regulatory InformationBenzoic acid, 3-(dimethylamino)-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; [Alfa Aesar MSDS] See m-Aminobenzoic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)
Regulatory information
Regulatory InformationBenzoic acid, 3-(dimethylamino)-: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29224995
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 3-(dimethylamino)-: INACTIVE
Applications
Uses3-Dimethylaminobenzoic acid is used as a benzoic acid derivative.
Uses3-(Dimethylamino)benzoic acid has been used to analyse glucose content from the extraction of starch and soluble sugars.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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