Basic information
- CAS
1527-91-9- Standard SMILES
NC(=Nc1ccccc1)c1ccccc1- InChIKey
MPYOKHFSBKUKPQ-UHFFFAOYSA-N- Molecular formula
- C13H12N2
- Average molar mass
- 196.25 g/mol
- Monoisotopic mass
- 196.10004839
Names & identifiers
- Preferred name
- N-Phenylbenzamidine
- IUPAC
- N'-phenylbenzenecarboximidamide
- English name
- N-PHENYLBENZAMIDINE
- Molecular formula
- C13H12N2
- Molecular weight
- 196.25
Names & synonyms
N-phenylbenzamidineDTXSID80276781RefChem:164112DTXCID80202388633-861-1MPYOKHFSBKUKPQ-UHFFFAOYSA-N1527-91-9N-phenylbenzenecarboximidamideN-PhenylbenzimidamideN'-phenylbenzenecarboximidamideN'-PhenylbenzamidineMFCD00019730
Show more names
SKL033N-phenylbenzylN1-PhenylbenzamidineN-phenylbenzenecarbimidamideN1-PHENYLBENZENE-1-CARBOXIMIDAMIDEPHENYL(PHENYLAMINO)METHYLIDENE]AZANIUM
N-phenyl-benzenecarboximidamideBenzenecarboximidamide, N-phenyl-n2-phenylbenzamidineBenzenecarboximidamide,N-phenyl-F0749-0092NSC38941Maybridge1_004766(iminophenylmethyl)phenylamine
Database identifiers
- CAS
1527-91-9- PubChem CID
- 200127
- DTXSID
DTXSID80276781- ChEMBL
CHEMBL1363621- EC Number
- 633-861-1
- Nikkaji
- J3.780.786I、J7.751H
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 38.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 211
Experimental & physicochemical properties
Solubility>29.4 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 117 °C · 117 °C
- Boiling point
- 302.1 · 302.1±25.0 °C(Predicted)
- Density
- 1.05 · 1.05±0.1 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- pka
- 8.02 · 8.02±0.50(Predicted)
- Appearance
- White to off-white Solid
- Sensitive
- Hygroscopic
- BRN
- 608471 · 608471
- InChI
- InChI=1S/C13H12N2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15)
- InChIKey
- MPYOKHFSBKUKPQ-UHFFFAOYSA-N
- SMILES
- C1(C(NC2=CC=CC=C2)=N)=CC=CC=C1
- CAS DataBase Reference
- 1527 · 1527-91-9
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
Warning
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H400 (97.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 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
Hazard Classes and CategoriesAcute Tox. 4 (97.5%)；Aquatic Acute 1 (97.5%)
Safety data
- hs_code
- 2921599090
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- Hazard statements
- H302-H400
- Precautionary statements
- P273-P391-P501-P264-P270-P301+P312-P330-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers53 total
上海康恩博医药科技有限公司17510465506 · [email protected]
国药集团化学试剂有限公司86-21-63210123 · [email protected]
上海凛南医药科技有限公司15900633975;13262632028
上海衡新化工科技有限公司13917104483; 13917104483 · [email protected]
南京翔睿科技有限公司021-021-00000000 15715199582
Related reactions
3 records
Compound notes
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