Basic information
- CAS
36692-49-6- Standard SMILES
COC(=O)c1ccc(N)c(N)c1- InChIKey
IOPLHGOSNCJOOO-UHFFFAOYSA-N- Molecular formula
- C8H10N2O2
- Average molar mass
- 166.18 g/mol
- Monoisotopic mass
- 166.07422756
Names & identifiers
- Preferred name
- 3,5-Diamino-2-methylbenzoic acid
- IUPAC
- methyl 3,4-diaminobenzoate
- English name
- Methyl 3,4-diaminobenzoate
- Molecular formula
- C8H10N2O2
- Molecular weight
- 166.18
Names & synonyms
Methyl 3,4-diaminobenzoate36692-49-6DTXSID00190137RefChem:486596DTXCID10112628628-323-83,5-Diamino-2-methylbenzoic acidMFCD000170983,4-diaminobenzoic acid methyl estermethyl-3,4-diaminobenzoateMethyl 3,4-diaminobenzoate, 97%4-methoxycarbonyl-1,2-benzenediamine
Show more names
TJ084-diaminobenzoateBUTTPARK 96\50-24MethyldibromobenzoateMethyl3,4-Diaminobenzoate>M**Methyl 3,4-diaminobenzoateMethyl 3,4-diaminobenzoic acidMethyl 3,4-diaminobenzoate, 97.5%METHYL 3,4-DIAMINOBENZENECARBOXYLATE
4-methoxycarbonyl-1,2-phenylenediamineMethyl3,4-diaminobenzoate10X-0878F8882-4701BCP15323Methyl-3,4-diamino-benzmethyl 3,4-diamino-benzoateMethyl-3,4-diamino-benzoate
Database identifiers
- CAS
36692-49-6- PubChem CID
- 135524
- DTXSID
DTXSID00190137- EC Number
- 628-323-8
- Nikkaji
- J89.118E
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 78.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 172
Physicochemical properties
- Melting point
- 105 · 105-110 °C
- Boiling point
- 376.9 · 376.9±22.0 °C(Predicted)
- Density
- 1.26 · 1.260±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 3.02 · 3.02±0.10(Predicted)
- color
- White to Gray to Red
- BRN
- 2091675 · 2091675
- InChI
- InChI=1S/C8H10N2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,9-10H2,1H3
- InChIKey
- IOPLHGOSNCJOOO-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C1=CC=C(N)C(N)=C1
- CAS DataBase Reference
- 36692 · 36692-49-6(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (87.2%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (87.2%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- ridadr
- 2811
- hs_code
- 29224999
- risk_code
- 36/37/38-20/21/22-22
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xi,Xn
- safety_code
- 26-36/37/39-36/37
- hazard_class
- IRRITANT
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- Ⅲ
- Hazard statements
- H301
- Hazard Classifications
- Acute Tox. 3 Oral
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
Related reactions
99 records
Compound notes
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