Basic information
- CAS
2211-57-6- Standard SMILES
NC(N)=NCc1ccccc1- InChIKey
ABSNGNUGFQIDDO-UHFFFAOYSA-N- Molecular formula
- C8H11N3
- Average molar mass
- 149.19 g/mol
- Monoisotopic mass
- 149.09529736
Names & identifiers
- Preferred name
- N-(Phenylmethyl)guanidine
- IUPAC
- 2-benzylguanidine
- English name
- N'-Benzylguanidineacetate
- Molecular formula
- C8H11N3
- Molecular weight
- 149.19
Names & synonyms
2211-57-6BenzylguanidineN-BenzoguanidineGUANIDINE, BENZYL-Guanidine, (phenylmethyl)-G6537F6GQSNSC-227970RefChem:828558N-(Phenylmethyl)guanidine1-BenzylguanidineN-Benzylguanidine2-benzylguanidine
Show more names
2-Benzylguanidine acetateN'-BenzylguanidineacetateN-Benzylguanidinium acetate1-Benzylguanidinium acetateGuanidine, N-(phenylMethyl)-N-Benzyl Guanidine HydrochlorideN-Phenethyl-guanidine hemisulfate salt
N-Benzyl-guanidineCHEMBL288640MFCD00461648benzylguanidinmonobenzylguanidineDTXSID20944755ABSNGNUGFQIDDO-UHFFFAOYSA-N1-benzyl-guanidine
Database identifiers
- CAS
2211-57-6- PubChem CID
- 16644
- DTXSID
DTXSID20944755- ChEMBL
CHEMBL288640- UNII
- G6537F6GQS
- EC Number
- 692-207-3
- Nikkaji
- J49.250G
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 64.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 132
Physicochemical properties
- Melting point
- 183 · 183-186 °C
- Boiling point
- 268.1 · 268.1±33.0 °C(Predicted)
- Density
- 1.13 · 1.13±0.1 g/cm3(Predicted)
- form
- solid
- pka
- 13.78 · 13.78±0.70(Predicted)
- InChI
- 1S/C8H11N3.ClH/c9-8(10)11-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H4,9,10,11);1H
- InChIKey
- SGNLZDSZLBOVGT-UHFFFAOYSA-N
- SMILES
- Cl.NC(=N)NCc1ccccc1
- FDA UNII
- 6537 F6GQS · G6537F6GQS
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
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+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2915390090
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Chemistry & industry
Applications
UsesN-Benzylguanidine is a useful building block and has been used in the synthesis of novel substituted 2-(2-aminopyrimidin-4-yl) pyridine-4-carboxylates as potent inhibitors of JumonjiC domain-containing histone demethylases in human esophageal squamous cell carcinoma cells.
Suppliers24 total
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
咸宁深蓝生物医药研发有限公司18171815831 · [email protected]
河南闰霖化工有限公司+86-18738066252; +86-18738066252 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
欧利希（湖北）医药科技有限公司17316404525 17316404525 · [email protected]
上海瀚香生物科技有限公司177-54423994 17754423994 · [email protected]
上海铖瑞生物科技有限公司17316456674 15316859367 · [email protected]
郑州安步防护用具有限公司+86-0371-88006763; +86-15988602810 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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