Basic information
- CAS
4596-39-8- Standard SMILES
O=C(CCl)Nc1ccc(C(=O)O)cc1- InChIKey
FNXAWVZXABMYRM-UHFFFAOYSA-N- Molecular formula
- C9H8ClNO3
- Average molar mass
- 213.62 g/mol
- Monoisotopic mass
- 213.0192708
Names & identifiers
- Preferred name
- 4-(2-Chloroacetamido)benzoic acid
- IUPAC
- 4-[(2-chloroacetyl)amino]benzoic acid
- English name
- 4-(2-Chloroacetamido)benzoic acid
- Molecular formula
- C9H8ClNO3
- Molecular weight
- 213.62
Names & synonyms
4-(2-Chloroacetamido)benzoic acid4596-39-8DTXSID90279960RefChem:97042DTXCID40231114624-993-04-[(2-chloroacetyl)amino]benzoic acid4-[(chloroacetyl)amino]benzoic acidMFCD00239393Benzoic acid, 4-[(chloroacetyl)amino]-4-(2-chloroacetylamino)benzoic acidNSC14830
Show more names
LABOTEST-BB LT004524414-(2-Chloro-acetylamino)-benzoic acid4-(2-chloroethanoylamino)benzoic acidBenzoic acid, 4-[(2-chloroacetyl)amino]-
4-(2-CHLOROACETAMIDO)BENZOICACIDSCHEMBL2940113TIMTEC-BB SBB003412AKOS B029036BUTTPARK 80\07-82FNXAWVZXABMYRM-UHFFFAOYSA-NALBB-019135AKOS BBS-00003998
Database identifiers
- CAS
4596-39-8- PubChem CID
- 225446
- DTXSID
DTXSID90279960- EC Number
- 624-993-0
- Nikkaji
- J2.348.379C
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 224
Physicochemical properties
- Melting point
- 264 °C · 264 °C (dec.) (lit.)
- Boiling point
- 468.8 · 468.8±30.0 °C(Predicted)
- Density
- 1.458 · 1.458±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Storage temp. 2-8°C
- solubility
- Acetic Acid (Slightly), DMSO (Slightly)
- form
- Solid
- pka
- 4.27 · 4.27±0.10(Predicted)
- color
- White to Off-White
- InChI
- 1S/C9H8ClNO3/c10-5-8(12)11-7-3-1-6(2-4-7)9(13)14/h1-4H,5H2,(H,11,12)(H,13,14)
- InChIKey
- FNXAWVZXABMYRM-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccc(NC(=O)CCl)cc1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesSynthesis of 4-(2-Chloroacetamido)benzoic acid has been reported. It is reported as key intermediate in the synthesis of series of Matijing-Su (MTS, N-(N-benzoyl-L-phenylalanyl)-O-acetyl-L-phenylalanol) derivatives.
General DescriptionSynthesis of 4-(2-Chloroacetamido)benzoic acid has been reported. It is reported as key intermediate in the synthesis of series of Matijing-Su (MTS, N-(N-benzoyl-L-phenylalanyl)-O-acetyl-L-phenylalanol) derivatives.
Suppliers26 total
北京诺德恒信化工技术有限公司010-84929330 13811281791 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
烟台正信新材料科技有限公司13854547682 13854547682 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
上海纳谦化学科技有限公司13598610367 13598610367 · [email protected]
Related reactions
2 records
Compound notes
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